6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide

C27H27N7O2 — CID 146459938

IUPAC6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3cccc(N4CCCC4)n3)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C27H27N7O2/c28-25(29)20-11-10-19-14-22(27(36)32-23-4-3-5-24(31-23)33-12-1-2-13-33)34(21(19)15-20)16-17-6-8-18(9-7-17)26(30)35/h3-11,14-15H,1-2,12-13,16H2,(H3,28,29)(H2,30,35)(H,31,32,36)
InChIKeyIAZBPGJNAXDYHZ-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.32
Rot. Bonds7

About 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide

6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide (PubChem CID 146459938) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide
PubChem CID146459938
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3cccc(N4CCCC4)n3)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C27H27N7O2/c28-25(29)20-11-10-19-14-22(27(36)32-23-4-3-5-24(31-23)33-12-1-2-13-33)34(21(19)15-20)16-17-6-8-18(9-7-17)26(30)35/h3-11,14-15H,1-2,12-13,16H2,(H3,28,29)(H2,30,35)(H,31,32,36)
InChIKeyIAZBPGJNAXDYHZ-UHFFFAOYSA-N
XLogP3.32
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide
CID 146459806
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide
CID 146459791
6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid
CID 146459830
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
1-benzyl-N-(6-methyl-2-pyridinyl)indole-2-carboxamide
CID 11056970
1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
CID 11037866

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide (CID 146459938) is 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)Nc3cccc(N4CCCC4)n3)n(Cc3ccc(C(N)=O)cc3)c2c1.
What is the InChIKey of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide?
The InChIKey is IAZBPGJNAXDYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c28-25(29)20-11-10-19-14-22(27(36)32-23-4-3-5-24(31-23)33-12-1-2-13-33)34(21(19)15-20)16-17-6-8-18(9-7-17)26(30)35/h3-11,14-15H,1-2,12-13,16H2,(H3,28,29)(H2,30,35)(H,31,32,36).
What are the key properties of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide?
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide is sourced from PubChem (CID 146459938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).