6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide

C26H34N8O3 — CID 142877492

IUPAC6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide
SMILESC/C=C(\C=C1\C=C(C(=O)Nc2ccc3cc(C(=O)NCCNC)[nH]c3c2)NC1)C(=O)N(C)CC/N=C/N
InChIInChI=1S/C26H34N8O3/c1-4-18(26(37)34(3)10-9-29-16-27)11-17-12-22(31-15-17)25(36)32-20-6-5-19-13-23(33-21(19)14-20)24(35)30-8-7-28-2/h4-6,11-14,16,28,31,33H,7-10,15H2,1-3H3,(H2,27,29)(H,30,35)(H,32,36)/b17-11-,18-4+
InChIKeyIIKINBPQCGFJGI-YLTTXBIZSA-N
MW506.61 g/mol
LogP0.86
Rot. Bonds11

About 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide

6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide (PubChem CID 142877492) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide
PubChem CID142877492
Molecular FormulaC26H34N8O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide
SMILESC/C=C(\C=C1\C=C(C(=O)Nc2ccc3cc(C(=O)NCCNC)[nH]c3c2)NC1)C(=O)N(C)CC/N=C/N
InChIInChI=1S/C26H34N8O3/c1-4-18(26(37)34(3)10-9-29-16-27)11-17-12-22(31-15-17)25(36)32-20-6-5-19-13-23(33-21(19)14-20)24(35)30-8-7-28-2/h4-6,11-14,16,28,31,33H,7-10,15H2,1-3H3,(H2,27,29)(H,30,35)(H,32,36)/b17-11-,18-4+
InChIKeyIIKINBPQCGFJGI-YLTTXBIZSA-N
XLogP0.86
TPSA156.74 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755652
5-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-2-N-[2-(propylcarbamoyl)-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755648
5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747078
6-amino-N-[2-(dimethylamino)ethyl]-1H-indole-2-carboxamide
CID 86759764
2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550270
2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550216
2-N-(2-aminoethyl)-5-N-[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747054
5-N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-2-N-[2-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 10461697
5-N-(2-aminoethyl)-2-N-[2-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 142877490
6-bromo-N-[(E)-pent-3-enyl]-1H-indole-2-carboxamide
CID 86953104
N-(2-benzamidoethyl)-6-methoxy-1H-indole-2-carboxamide
CID 134003045
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
CID 91510178

Frequently Asked Questions

What is the IUPAC name of 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide (CID 142877492) is 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide is C/C=C(\C=C1\C=C(C(=O)Nc2ccc3cc(C(=O)NCCNC)[nH]c3c2)NC1)C(=O)N(C)CC/N=C/N.
What is the InChIKey of 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide?
The InChIKey is IIKINBPQCGFJGI-YLTTXBIZSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-4-18(26(37)34(3)10-9-29-16-27)11-17-12-22(31-15-17)25(36)32-20-6-5-19-13-23(33-21(19)14-20)24(35)30-8-7-28-2/h4-6,11-14,16,28,31,33H,7-10,15H2,1-3H3,(H2,27,29)(H,30,35)(H,32,36)/b17-11-,18-4+.
What are the key properties of 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide?
6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 0.86, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3Z)-3-[(E)-2-[2-(aminomethylideneamino)ethyl-methylcarbamoyl]but-2-enylidene]-1,2-dihydropyrrole-5-carbonyl]amino]-N-[2-(methylamino)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 142877492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).