N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone

C132H162F3N21O28 — CID 167600098

IUPACN-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c[nH]cc1C.CC(C)(C)OC(=O)NCCN.CCO.CCOC(=O)c1c[nH]c(C=O)c1C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1c(C(=O)NCCCC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)NCCN)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)NCCNC(=O)OC(C)(C)C)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)O)c[nH]c1C=O.O=C1Cc2ccc(F)cc2C1
InChIInChI=1S/C28H34FN5O4.C22H26N4O4.C17H18N4O2.C15H11FN2O3.C9H7FO.C9H17NO4.C9H11NO3.C7H16N2O2.C7H7NO3.C7H9NO.C2H6O/c1-17-22(16-31-24(17)15-21-20-14-19(29)10-11-23(20)32-28(21)38)27(37)30-12-6-8-25(35)18(2)34(5)26(36)9-7-13-33(3)4;1-13-16(19(27)23-9-10-24-21(29)30-22(2,3)4)12-25-18(13)11-15-14-7-5-6-8-17(14)26-20(15)28;1-10-13(16(22)19-7-6-18)9-20-15(10)8-12-11-4-2-3-5-14(11)21-17(12)23;1-7-11(15(20)21)6-17-13(7)5-10-9-4-8(16)2-3-12(9)18-14(10)19;10-8-2-1-6-4-9(11)5-7(6)3-8;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-3-13-9(12)7-4-10-8(5-11)6(7)2;1-7(2,3)11-6(10)9-5-4-8;1-4-5(7(10)11)2-8-6(4)3-9;1-5-3-8-4-7(5)6(2)9;1-2-3/h7,9-11,14-16,18,31H,6,8,12-13H2,1-5H3,(H,30,37)(H,32,38);5-8,11-12,25H,9-10H2,1-4H3,(H,23,27)(H,24,29)(H,26,28);2-5,8-9,20H,6-7,18H2,1H3,(H,19,22)(H,21,23);2-6,17H,1H3,(H,18,19)(H,20,21);1-3H,4-5H2;6H,1-5H3,(H,11,12);4-5,10H,3H2,1-2H3;4-5,8H2,1-3H3,(H,9,10);2-3,8H,1H3,(H,10,11);3-4,8H,1-2H3;3H,2H2,1H3/b9-7+,21-15-;15-11-;12-8-;10-5-;;;;;;;/t18-;;;;;6-;;;;;/m0....0...../s1
InChIKeyJPJPWVNSCTXPTA-HLRQWORXSA-N
MW2547.86 g/mol
LogP17.19
Rot. Bonds32

About N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone

N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone (PubChem CID 167600098) has the molecular formula C132H162F3N21O28 and a molecular weight of 2547.86 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone
PubChem CID167600098
Molecular FormulaC132H162F3N21O28
Molecular Weight2547.86 g/mol
Exact Mass2546.19
IUPAC NameN-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c[nH]cc1C.CC(C)(C)OC(=O)NCCN.CCO.CCOC(=O)c1c[nH]c(C=O)c1C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1c(C(=O)NCCCC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)NCCN)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)NCCNC(=O)OC(C)(C)C)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)O)c[nH]c1C=O.O=C1Cc2ccc(F)cc2C1
InChIInChI=1S/C28H34FN5O4.C22H26N4O4.C17H18N4O2.C15H11FN2O3.C9H7FO.C9H17NO4.C9H11NO3.C7H16N2O2.C7H7NO3.C7H9NO.C2H6O/c1-17-22(16-31-24(17)15-21-20-14-19(29)10-11-23(20)32-28(21)38)27(37)30-12-6-8-25(35)18(2)34(5)26(36)9-7-13-33(3)4;1-13-16(19(27)23-9-10-24-21(29)30-22(2,3)4)12-25-18(13)11-15-14-7-5-6-8-17(14)26-20(15)28;1-10-13(16(22)19-7-6-18)9-20-15(10)8-12-11-4-2-3-5-14(11)21-17(12)23;1-7-11(15(20)21)6-17-13(7)5-10-9-4-8(16)2-3-12(9)18-14(10)19;10-8-2-1-6-4-9(11)5-7(6)3-8;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-3-13-9(12)7-4-10-8(5-11)6(7)2;1-7(2,3)11-6(10)9-5-4-8;1-4-5(7(10)11)2-8-6(4)3-9;1-5-3-8-4-7(5)6(2)9;1-2-3/h7,9-11,14-16,18,31H,6,8,12-13H2,1-5H3,(H,30,37)(H,32,38);5-8,11-12,25H,9-10H2,1-4H3,(H,23,27)(H,24,29)(H,26,28);2-5,8-9,20H,6-7,18H2,1H3,(H,19,22)(H,21,23);2-6,17H,1H3,(H,18,19)(H,20,21);1-3H,4-5H2;6H,1-5H3,(H,11,12);4-5,10H,3H2,1-2H3;4-5,8H2,1-3H3,(H,9,10);2-3,8H,1H3,(H,10,11);3-4,8H,1-2H3;3H,2H2,1H3/b9-7+,21-15-;15-11-;12-8-;10-5-;;;;;;;/t18-;;;;;6-;;;;;/m0....0...../s1
InChIKeyJPJPWVNSCTXPTA-HLRQWORXSA-N
XLogP17.19
TPSA739.80 Ų
H-Bond Donors22
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002547.86
LogP ≤ 517.19
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(dimethylamino)but-2-enoic acid;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-N-[(5S)-5-(methylamino)-4-oxohexyl]-1H-pyrrole-3-carboxamide
CID 167653642
5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane
CID 167665537
N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]propyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
CID 175718697
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate
CID 123862484
N-(2-aminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid);5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(hydroxyamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;hydroxylamine;methyl 3-aminopropanoate;methyl 3-bromopropanoate;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate;hydrochloride
CID 158500646
N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143431805
tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 91441709
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid
CID 67511624
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 68848126

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone (CID 167600098) is N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1c[nH]cc1C.CC(C)(C)OC(=O)NCCN.CCO.CCOC(=O)c1c[nH]c(C=O)c1C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1c(C(=O)NCCCC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)NCCN)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)NCCNC(=O)OC(C)(C)C)c[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)O)c[nH]c1C=O.O=C1Cc2ccc(F)cc2C1.
What is the InChIKey of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is JPJPWVNSCTXPTA-HLRQWORXSA-N. The full InChI is InChI=1S/C28H34FN5O4.C22H26N4O4.C17H18N4O2.C15H11FN2O3.C9H7FO.C9H17NO4.C9H11NO3.C7H16N2O2.C7H7NO3.C7H9NO.C2H6O/c1-17-22(16-31-24(17)15-21-20-14-19(29)10-11-23(20)32-28(21)38)27(37)30-12-6-8-25(35)18(2)34(5)26(36)9-7-13-33(3)4;1-13-16(19(27)23-9-10-24-21(29)30-22(2,3)4)12-25-18(13)11-15-14-7-5-6-8-17(14)26-20(15)28;1-10-13(16(22)19-7-6-18)9-20-15(10)8-12-11-4-2-3-5-14(11)21-17(12)23;1-7-11(15(20)21)6-17-13(7)5-10-9-4-8(16)2-3-12(9)18-14(10)19;10-8-2-1-6-4-9(11)5-7(6)3-8;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-3-13-9(12)7-4-10-8(5-11)6(7)2;1-7(2,3)11-6(10)9-5-4-8;1-4-5(7(10)11)2-8-6(4)3-9;1-5-3-8-4-7(5)6(2)9;1-2-3/h7,9-11,14-16,18,31H,6,8,12-13H2,1-5H3,(H,30,37)(H,32,38);5-8,11-12,25H,9-10H2,1-4H3,(H,23,27)(H,24,29)(H,26,28);2-5,8-9,20H,6-7,18H2,1H3,(H,19,22)(H,21,23);2-6,17H,1H3,(H,18,19)(H,20,21);1-3H,4-5H2;6H,1-5H3,(H,11,12);4-5,10H,3H2,1-2H3;4-5,8H2,1-3H3,(H,9,10);2-3,8H,1H3,(H,10,11);3-4,8H,1-2H3;3H,2H2,1H3/b9-7+,21-15-;15-11-;12-8-;10-5-;;;;;;;/t18-;;;;;6-;;;;;/m0....0...../s1.
What are the key properties of N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone?
N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 2547.86 g/mol, XLogP of 17.19, 32 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;N-[(5S)-5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-4-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide;ethanol;ethyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;1-(4-methyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 167600098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).