1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide

C25H26N5O+ — CID 11124238

IUPAC1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)c(C)c3ccccc32)c1
InChIInChI=1S/C25H25N5O/c1-17-21-8-3-4-9-22(21)30(16-19-6-5-7-20(14-19)24(26)27)23(17)25(31)28-15-18-10-12-29(2)13-11-18/h3-14H,15-16H2,1-2H3,(H3-,26,27,28,31)/p+1
InChIKeyJOBDMJBFUZYBIW-UHFFFAOYSA-O
MW412.52 g/mol
LogP3.04
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide (PubChem CID 11124238) has the molecular formula C25H26N5O+ and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
PubChem CID11124238
Molecular FormulaC25H26N5O+
Molecular Weight412.52 g/mol
Exact Mass412.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)c(C)c3ccccc32)c1
InChIInChI=1S/C25H25N5O/c1-17-21-8-3-4-9-22(21)30(16-19-6-5-7-20(14-19)24(26)27)23(17)25(31)28-15-18-10-12-29(2)13-11-18/h3-14H,15-16H2,1-2H3,(H3-,26,27,28,31)/p+1
InChIKeyJOBDMJBFUZYBIW-UHFFFAOYSA-O
XLogP3.04
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide (CID 11124238) is 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)c(C)c3ccccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The InChIKey is JOBDMJBFUZYBIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N5O/c1-17-21-8-3-4-9-22(21)30(16-19-6-5-7-20(14-19)24(26)27)23(17)25(31)28-15-18-10-12-29(2)13-11-18/h3-14H,15-16H2,1-2H3,(H3-,26,27,28,31)/p+1.
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 11124238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).