N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide

C27H33FN6O4 — CID 155589687

IUPACN-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C27H33FN6O4/c1-16-21(15-31-23(16)14-20-19-13-18(28)8-9-22(19)32-27(20)38)26(37)30-11-10-29-25(36)17(2)34(5)24(35)7-6-12-33(3)4/h6-9,13-15,17,31H,10-12H2,1-5H3,(H,29,36)(H,30,37)(H,32,38)/b7-6+,20-14-/t17-/m0/s1
InChIKeyXVLZODBLOAMEMW-LTXPCERASA-N
MW524.60 g/mol
LogP1.77
Rot. Bonds10

About N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide

N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide (PubChem CID 155589687) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
PubChem CID155589687
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC NameN-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C27H33FN6O4/c1-16-21(15-31-23(16)14-20-19-13-18(28)8-9-22(19)32-27(20)38)26(37)30-11-10-29-25(36)17(2)34(5)24(35)7-6-12-33(3)4/h6-9,13-15,17,31H,10-12H2,1-5H3,(H,29,36)(H,30,37)(H,32,38)/b7-6+,20-14-/t17-/m0/s1
InChIKeyXVLZODBLOAMEMW-LTXPCERASA-N
XLogP1.77
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide with MolForge

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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
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
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide
CID 76751725
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
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
N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91458285
N-[[(6R)-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-4,5,6,7-tetrahydro-1H-indol-6-yl]methyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 165152625
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(1-hydroxyethyl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 59069520
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
N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11992468
2-(dimethylamino)-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
CID 54759973

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide (CID 155589687) is N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide is Cc1c(C(=O)NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.
What is the InChIKey of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is XVLZODBLOAMEMW-LTXPCERASA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-16-21(15-31-23(16)14-20-19-13-18(28)8-9-22(19)32-27(20)38)26(37)30-11-10-29-25(36)17(2)34(5)24(35)7-6-12-33(3)4/h6-9,13-15,17,31H,10-12H2,1-5H3,(H,29,36)(H,30,37)(H,32,38)/b7-6+,20-14-/t17-/m0/s1.
What are the key properties of N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide?
N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 155589687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).