2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide

C38H47N13O4 — CID 67550270

IUPAC2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
SMILESNCC(N)CNCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNCC(N)CN)[nH]c6c5)cc4c3)cc2[nH]1
InChIInChI=1S/C38H47N13O4/c39-17-25(41)19-43-7-9-45-36(53)32-12-21-1-4-27(15-30(21)50-32)47-35(52)23-3-6-29-24(11-23)14-34(49-29)38(55)48-28-5-2-22-13-33(51-31(22)16-28)37(54)46-10-8-44-20-26(42)18-40/h1-6,11-16,25-26,43-44,49-51H,7-10,17-20,39-42H2,(H,45,53)(H,46,54)(H,47,52)(H,48,55)
InChIKeyKFDWFKAEPYYYKQ-UHFFFAOYSA-N
MW749.88 g/mol
LogP0.85
Rot. Bonds18

About 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide

2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 67550270) has the molecular formula C38H47N13O4 and a molecular weight of 749.88 g/mol. Its IUPAC name is 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
PubChem CID67550270
Molecular FormulaC38H47N13O4
Molecular Weight749.88 g/mol
Exact Mass749.39
IUPAC Name2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
SMILESNCC(N)CNCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNCC(N)CN)[nH]c6c5)cc4c3)cc2[nH]1
InChIInChI=1S/C38H47N13O4/c39-17-25(41)19-43-7-9-45-36(53)32-12-21-1-4-27(15-30(21)50-32)47-35(52)23-3-6-29-24(11-23)14-34(49-29)38(55)48-28-5-2-22-13-33(51-31(22)16-28)37(54)46-10-8-44-20-26(42)18-40/h1-6,11-16,25-26,43-44,49-51H,7-10,17-20,39-42H2,(H,45,53)(H,46,54)(H,47,52)(H,48,55)
InChIKeyKFDWFKAEPYYYKQ-UHFFFAOYSA-N
XLogP0.85
TPSA291.91 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.88
LogP ≤ 50.85
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 67550216
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
2-N-(2-aminoethyl)-5-N-[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747054
5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747078
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
5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide
CID 10256947
2-N,5-N-bis[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-1-propylindole-2,5-dicarboxamide
CID 67550244
N-(2-aminoethyl)-2-[[[2-[3-(diaminomethylideneamino)propylcarbamoyl]-1H-indol-6-yl]amino]methyl]-1H-indole-5-carboxamide
CID 142877506
N-(4-carbamoylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 46557885

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide (CID 67550270) is 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide is NCC(N)CNCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNCC(N)CN)[nH]c6c5)cc4c3)cc2[nH]1.
What is the InChIKey of 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is KFDWFKAEPYYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N13O4/c39-17-25(41)19-43-7-9-45-36(53)32-12-21-1-4-27(15-30(21)50-32)47-35(52)23-3-6-29-24(11-23)14-34(49-29)38(55)48-28-5-2-22-13-33(51-31(22)16-28)37(54)46-10-8-44-20-26(42)18-40/h1-6,11-16,25-26,43-44,49-51H,7-10,17-20,39-42H2,(H,45,53)(H,46,54)(H,47,52)(H,48,55).
What are the key properties of 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?
2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 749.88 g/mol, XLogP of 0.85, 18 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis[2-[2-(2,3-diaminopropylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 67550270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).