1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide

C25H31N7O — CID 11037642

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCC3CCN(/C(N)=N/[H])CC3)cc3c(C)cccc32)c1
InChIInChI=1S/C25H31N7O/c1-16-4-2-7-21-20(16)13-22(32(21)15-18-5-3-6-19(12-18)23(26)27)24(33)30-14-17-8-10-31(11-9-17)25(28)29/h2-7,12-13,17H,8-11,14-15H2,1H3,(H3,26,27)(H3,28,29)(H,30,33)
InChIKeyZBWHTMFRLICUBO-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.62
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide (PubChem CID 11037642) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide
PubChem CID11037642
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCC3CCN(/C(N)=N/[H])CC3)cc3c(C)cccc32)c1
InChIInChI=1S/C25H31N7O/c1-16-4-2-7-21-20(16)13-22(32(21)15-18-5-3-6-19(12-18)23(26)27)24(33)30-14-17-8-10-31(11-9-17)25(28)29/h2-7,12-13,17H,8-11,14-15H2,1H3,(H3,26,27)(H3,28,29)(H,30,33)
InChIKeyZBWHTMFRLICUBO-UHFFFAOYSA-N
XLogP2.62
TPSA137.01 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.62
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide (CID 11037642) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCC3CCN(/C(N)=N/[H])CC3)cc3c(C)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide?
The InChIKey is ZBWHTMFRLICUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-16-4-2-7-21-20(16)13-22(32(21)15-18-5-3-6-19(12-18)23(26)27)24(33)30-14-17-8-10-31(11-9-17)25(28)29/h2-7,12-13,17H,8-11,14-15H2,1H3,(H3,26,27)(H3,28,29)(H,30,33).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 2.62, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-4-methylindole-2-carboxamide is sourced from PubChem (CID 11037642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).