2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide

C37H49N11O3 — CID 87876076

IUPAC2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCC(N=C(N)N)(NC(=O)c1cc2cc(NC(=O)c3ccc4[nH]c(C(=O)NC(C)(N=C(N)N)C5CCCCC5)cc4c3)ccc2[nH]1)C1CCCCC1
InChIInChI=1S/C37H49N11O3/c1-36(47-34(38)39,24-9-5-3-6-10-24)45-32(50)29-19-22-17-21(13-15-27(22)43-29)31(49)42-26-14-16-28-23(18-26)20-30(44-28)33(51)46-37(2,48-35(40)41)25-11-7-4-8-12-25/h13-20,24-25,43-44H,3-12H2,1-2H3,(H,42,49)(H,45,50)(H,46,51)(H4,38,39,47)(H4,40,41,48)
InChIKeySIBKZIUCASKNSD-UHFFFAOYSA-N
MW695.87 g/mol
LogP4.50
Rot. Bonds10

About 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide

2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 87876076) has the molecular formula C37H49N11O3 and a molecular weight of 695.87 g/mol. Its IUPAC name is 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
PubChem CID87876076
Molecular FormulaC37H49N11O3
Molecular Weight695.87 g/mol
Exact Mass695.40
IUPAC Name2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCC(N=C(N)N)(NC(=O)c1cc2cc(NC(=O)c3ccc4[nH]c(C(=O)NC(C)(N=C(N)N)C5CCCCC5)cc4c3)ccc2[nH]1)C1CCCCC1
InChIInChI=1S/C37H49N11O3/c1-36(47-34(38)39,24-9-5-3-6-10-24)45-32(50)29-19-22-17-21(13-15-27(22)43-29)31(49)42-26-14-16-28-23(18-26)20-30(44-28)33(51)46-37(2,48-35(40)41)25-11-7-4-8-12-25/h13-20,24-25,43-44H,3-12H2,1-2H3,(H,42,49)(H,45,50)(H,46,51)(H4,38,39,47)(H4,40,41,48)
InChIKeySIBKZIUCASKNSD-UHFFFAOYSA-N
XLogP4.50
TPSA247.68 Ų
H-Bond Donors9
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 54.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-N-[2-(2,2-dimethylpropanoyl)-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 134285576
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
N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
CID 123401277
5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 58747078
5-[(4-acetylbenzoyl)amino]-1H-indole-2-carboxylic acid
CID 59365027
5-N-[2-(diaminomethylideneamino)ethyl]-2-N-[2-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-benzothiophen-5-yl]-1H-indole-2,5-dicarboxamide
CID 10256947
2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid
CID 70302632
2-N,5-N-bis[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
CID 20755652
N-(4-carbamoylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 46557885
N-(4-acetylphenyl)-5-methyl-1H-indole-2-carboxamide
CID 110861116
N-cyclohexyl-5-methyl-1H-indole-2-carboxamide
CID 3886919

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide (CID 87876076) is 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide is CC(N=C(N)N)(NC(=O)c1cc2cc(NC(=O)c3ccc4[nH]c(C(=O)NC(C)(N=C(N)N)C5CCCCC5)cc4c3)ccc2[nH]1)C1CCCCC1.
What is the InChIKey of 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is SIBKZIUCASKNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N11O3/c1-36(47-34(38)39,24-9-5-3-6-10-24)45-32(50)29-19-22-17-21(13-15-27(22)43-29)31(49)42-26-14-16-28-23(18-26)20-30(44-28)33(51)46-37(2,48-35(40)41)25-11-7-4-8-12-25/h13-20,24-25,43-44H,3-12H2,1-2H3,(H,42,49)(H,45,50)(H,46,51)(H4,38,39,47)(H4,40,41,48).
What are the key properties of 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 695.87 g/mol, XLogP of 4.50, 10 rotatable bonds, 9 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]-5-N-[2-[[1-cyclohexyl-1-(diaminomethylideneamino)ethyl]carbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 87876076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).