N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide

C38H37N7O3 — CID 158268620

IUPACN-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide
SMILESCN(C(=O)CN1CCCNCC1)c1ccc(N/C(=C2\C(=O)Nc3cc(NC(=O)C4=Nc5ccccc5C4)ccc32)c2ccccc2)cc1
InChIInChI=1S/C38H37N7O3/c1-44(34(46)24-45-20-7-18-39-19-21-45)29-15-12-27(13-16-29)40-36(25-8-3-2-4-9-25)35-30-17-14-28(23-32(30)43-38(35)48)41-37(47)33-22-26-10-5-6-11-31(26)42-33/h2-6,8-17,23,39-40H,7,18-22,24H2,1H3,(H,41,47)(H,43,48)/b36-35-
InChIKeyGITJHHCGXYNNRW-KXYMVQBMSA-N
MW639.76 g/mol
LogP5.14
Rot. Bonds8

About N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide

N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide (PubChem CID 158268620) has the molecular formula C38H37N7O3 and a molecular weight of 639.76 g/mol. Its IUPAC name is N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide
PubChem CID158268620
Molecular FormulaC38H37N7O3
Molecular Weight639.76 g/mol
Exact Mass639.30
IUPAC NameN-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide
SMILESCN(C(=O)CN1CCCNCC1)c1ccc(N/C(=C2\C(=O)Nc3cc(NC(=O)C4=Nc5ccccc5C4)ccc32)c2ccccc2)cc1
InChIInChI=1S/C38H37N7O3/c1-44(34(46)24-45-20-7-18-39-19-21-45)29-15-12-27(13-16-29)40-36(25-8-3-2-4-9-25)35-30-17-14-28(23-32(30)43-38(35)48)41-37(47)33-22-26-10-5-6-11-31(26)42-33/h2-6,8-17,23,39-40H,7,18-22,24H2,1H3,(H,41,47)(H,43,48)/b36-35-
InChIKeyGITJHHCGXYNNRW-KXYMVQBMSA-N
XLogP5.14
TPSA118.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1Z)-1-[[4-[[2-[4-[2-[2-(2-azidoethoxy)ethoxy]ethyl]piperazin-1-yl]acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-3H-indene-5-carboxylate
CID 158371054
N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(1-phenylethenylamino)phenyl]acetamide
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2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid
CID 62839047
N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
CID 62982489
2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
CID 119906424
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylphenyl)acetamide
CID 62833998
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
3-N-methyl-3-N-phenyl-1-N-(2-piperazin-1-ylethyl)benzene-1,3-dicarboxamide
CID 119446970
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
methyl (3E)-3-[2-[4-[[2-(2,2,3,3,5,6,6-heptadeuterio-4,5-dimethylpiperazin-1-yl)acetyl]-methylamino]phenyl]-1-phenylethylidene]-2-oxo-1H-indole-6-carboxylate
CID 158726760
N-methyl-N-[4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-piperidin-1-ylacetamide
CID 91142119

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide?
The IUPAC name of N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide (CID 158268620) is N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide is CN(C(=O)CN1CCCNCC1)c1ccc(N/C(=C2\C(=O)Nc3cc(NC(=O)C4=Nc5ccccc5C4)ccc32)c2ccccc2)cc1.
What is the InChIKey of N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide?
The InChIKey is GITJHHCGXYNNRW-KXYMVQBMSA-N. The full InChI is InChI=1S/C38H37N7O3/c1-44(34(46)24-45-20-7-18-39-19-21-45)29-15-12-27(13-16-29)40-36(25-8-3-2-4-9-25)35-30-17-14-28(23-32(30)43-38(35)48)41-37(47)33-22-26-10-5-6-11-31(26)42-33/h2-6,8-17,23,39-40H,7,18-22,24H2,1H3,(H,41,47)(H,43,48)/b36-35-.
What are the key properties of N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide?
N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide has a molecular weight of 639.76 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[[4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]anilino]-phenylmethylidene]-2-oxo-1H-indol-6-yl]-3H-indole-2-carboxamide is sourced from PubChem (CID 158268620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).