2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide

C34H35N9O4 — CID 20755652

IUPAC2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
SMILESCNCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNC)[nH]c6c5)cc4c3)cc2[nH]1
InChIInChI=1S/C34H35N9O4/c1-35-9-11-37-32(45)28-14-19-3-6-23(17-26(19)42-28)39-31(44)21-5-8-25-22(13-21)16-30(41-25)34(47)40-24-7-4-20-15-29(43-27(20)18-24)33(46)38-12-10-36-2/h3-8,13-18,35-36,41-43H,9-12H2,1-2H3,(H,37,45)(H,38,46)(H,39,44)(H,40,47)
InChIKeyRJVHRTLWXUUGDH-UHFFFAOYSA-N
MW633.71 g/mol
LogP3.53
Rot. Bonds12

About 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide

2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 20755652) has the molecular formula C34H35N9O4 and a molecular weight of 633.71 g/mol. Its IUPAC name is 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
PubChem CID20755652
Molecular FormulaC34H35N9O4
Molecular Weight633.71 g/mol
Exact Mass633.28
IUPAC Name2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
SMILESCNCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNC)[nH]c6c5)cc4c3)cc2[nH]1
InChIInChI=1S/C34H35N9O4/c1-35-9-11-37-32(45)28-14-19-3-6-23(17-26(19)42-28)39-31(44)21-5-8-25-22(13-21)16-30(41-25)34(47)40-24-7-4-20-15-29(43-27(20)18-24)33(46)38-12-10-36-2/h3-8,13-18,35-36,41-43H,9-12H2,1-2H3,(H,37,45)(H,38,46)(H,39,44)(H,40,47)
InChIKeyRJVHRTLWXUUGDH-UHFFFAOYSA-N
XLogP3.53
TPSA187.83 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 53.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-(2-methylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]-1H-indole-2-carboxamide
CID 83280456
2-N,5-N-bis[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1-propylindole-2,5-dicarboxamide
CID 67550244
5-[(4-acetylbenzoyl)amino]-1H-indole-2-carboxylic acid
CID 59365027
5-acetyl-N-[2-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 134285576
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

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide (CID 20755652) is 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide is CNCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNC)[nH]c6c5)cc4c3)cc2[nH]1.
What is the InChIKey of 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is RJVHRTLWXUUGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O4/c1-35-9-11-37-32(45)28-14-19-3-6-23(17-26(19)42-28)39-31(44)21-5-8-25-22(13-21)16-30(41-25)34(47)40-24-7-4-20-15-29(43-27(20)18-24)33(46)38-12-10-36-2/h3-8,13-18,35-36,41-43H,9-12H2,1-2H3,(H,37,45)(H,38,46)(H,39,44)(H,40,47).
What are the key properties of 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 633.71 g/mol, XLogP of 3.53, 12 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 20755652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).