6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide

C27H33N5O2 — CID 146459806

IUPAC6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCCCC3)n(Cc3ccc(C(=O)N(C)C)cc3)c2c1
InChIInChI=1S/C27H33N5O2/c1-31(2)27(34)20-10-8-19(9-11-20)17-32-23-15-22(25(28)29)13-12-21(23)14-24(32)26(33)30-16-18-6-4-3-5-7-18/h8-15,18H,3-7,16-17H2,1-2H3,(H3,28,29)(H,30,33)
InChIKeyOPCHYVRKCJCNMO-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.99
Rot. Bonds7

About 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide

6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 146459806) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide
PubChem CID146459806
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCCCC3)n(Cc3ccc(C(=O)N(C)C)cc3)c2c1
InChIInChI=1S/C27H33N5O2/c1-31(2)27(34)20-10-8-19(9-11-20)17-32-23-15-22(25(28)29)13-12-21(23)14-24(32)26(33)30-16-18-6-4-3-5-7-18/h8-15,18H,3-7,16-17H2,1-2H3,(H3,28,29)(H,30,33)
InChIKeyOPCHYVRKCJCNMO-UHFFFAOYSA-N
XLogP3.99
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide
CID 146459791
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide
CID 146460064
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide
CID 146459938
6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
CID 151131483
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 139679310
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
1-benzyl-N-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 86877683
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide (CID 146459806) is 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCCCC3)n(Cc3ccc(C(=O)N(C)C)cc3)c2c1.
What is the InChIKey of 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is OPCHYVRKCJCNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-31(2)27(34)20-10-8-19(9-11-20)17-32-23-15-22(25(28)29)13-12-21(23)14-24(32)26(33)30-16-18-6-4-3-5-7-18/h8-15,18H,3-7,16-17H2,1-2H3,(H3,28,29)(H,30,33).
What are the key properties of 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide?
6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 146459806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).