2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid

C92H102Cl3F6N13O19 — CID 159688604

IUPAC2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)CN)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)CNC(=O)OC(C)(C)C)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N)cc12.CC(C)(C)OC(=O)NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C32H36ClFN4O6.C27H28ClFN4O4.C24H24ClFN4O3.C7H13NO4.C2HF3O2/c1-19(39)25-16-37(27-11-8-20(13-24(25)27)12-23(40)15-36-31(43)44-32(2,3)4)18-29(42)38(22-9-10-22)17-28(41)35-14-21-6-5-7-26(33)30(21)34;1-16(34)22-13-32(24-8-5-17(10-21(22)24)9-20(35)11-30)15-26(37)33(19-6-7-19)14-25(36)31-12-18-3-2-4-23(28)27(18)29;1-14(31)19-11-29(21-8-5-16(27)9-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(25)24(15)26;1-7(2,3)12-6(11)8-4-5(9)10;3-2(4,5)1(6)7/h5-8,11,13,16,22H,9-10,12,14-15,17-18H2,1-4H3,(H,35,41)(H,36,43);2-5,8,10,13,19H,6-7,9,11-12,14-15,30H2,1H3,(H,31,36);2-5,8-9,11,17H,6-7,10,12-13,27H2,1H3,(H,28,32);4H2,1-3H3,(H,8,11)(H,9,10);(H,6,7)
InChIKeyAPZKKICLLRWJDE-UHFFFAOYSA-N
MW1914.25 g/mol
LogP12.35
Rot. Bonds33

About 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid

2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 159688604) has the molecular formula C92H102Cl3F6N13O19 and a molecular weight of 1914.25 g/mol. Its IUPAC name is 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID159688604
Molecular FormulaC92H102Cl3F6N13O19
Molecular Weight1914.25 g/mol
Exact Mass1911.64
IUPAC Name2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)CN)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)CNC(=O)OC(C)(C)C)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N)cc12.CC(C)(C)OC(=O)NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C32H36ClFN4O6.C27H28ClFN4O4.C24H24ClFN4O3.C7H13NO4.C2HF3O2/c1-19(39)25-16-37(27-11-8-20(13-24(25)27)12-23(40)15-36-31(43)44-32(2,3)4)18-29(42)38(22-9-10-22)17-28(41)35-14-21-6-5-7-26(33)30(21)34;1-16(34)22-13-32(24-8-5-17(10-21(22)24)9-20(35)11-30)15-26(37)33(19-6-7-19)14-25(36)31-12-18-3-2-4-23(28)27(18)29;1-14(31)19-11-29(21-8-5-16(27)9-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(25)24(15)26;1-7(2,3)12-6(11)8-4-5(9)10;3-2(4,5)1(6)7/h5-8,11,13,16,22H,9-10,12,14-15,17-18H2,1-4H3,(H,35,41)(H,36,43);2-5,8,10,13,19H,6-7,9,11-12,14-15,30H2,1H3,(H,31,36);2-5,8-9,11,17H,6-7,10,12-13,27H2,1H3,(H,28,32);4H2,1-3H3,(H,8,11)(H,9,10);(H,6,7)
InChIKeyAPZKKICLLRWJDE-UHFFFAOYSA-N
XLogP12.35
TPSA451.67 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001914.25
LogP ≤ 512.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
CID 118322336
cyclopropylmethyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118322362
tert-butyl 3-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 118324215
cyclopropyl (3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl)carbamate
CID 118330309
tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate
CID 130324847
tert-butyl 3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
CID 118322338
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamic acid
CID 118322356
[3-Acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamic acid
CID 118341463
[3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamic acid
CID 118341464
cyclopropyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]ethyl]indol-5-yl]carbamate
CID 123168635
2-[[1-[3-Acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid
CID 123381728
cyclopropylmethyl N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 123425504

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 159688604) is 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)CN)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CC(=O)CNC(=O)OC(C)(C)C)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N)cc12.CC(C)(C)OC(=O)NCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is APZKKICLLRWJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O6.C27H28ClFN4O4.C24H24ClFN4O3.C7H13NO4.C2HF3O2/c1-19(39)25-16-37(27-11-8-20(13-24(25)27)12-23(40)15-36-31(43)44-32(2,3)4)18-29(42)38(22-9-10-22)17-28(41)35-14-21-6-5-7-26(33)30(21)34;1-16(34)22-13-32(24-8-5-17(10-21(22)24)9-20(35)11-30)15-26(37)33(19-6-7-19)14-25(36)31-12-18-3-2-4-23(28)27(18)29;1-14(31)19-11-29(21-8-5-16(27)9-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(25)24(15)26;1-7(2,3)12-6(11)8-4-5(9)10;3-2(4,5)1(6)7/h5-8,11,13,16,22H,9-10,12,14-15,17-18H2,1-4H3,(H,35,41)(H,36,43);2-5,8,10,13,19H,6-7,9,11-12,14-15,30H2,1H3,(H,31,36);2-5,8-9,11,17H,6-7,10,12-13,27H2,1H3,(H,28,32);4H2,1-3H3,(H,8,11)(H,9,10);(H,6,7).
What are the key properties of 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid?
2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1914.25 g/mol, XLogP of 12.35, 33 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-(3-amino-2-oxopropyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-oxopropyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159688604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).