1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide

C25H24N4O2 — CID 10949672

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(C)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C25H24N4O2/c1-16-5-2-6-17(11-16)14-28-25(31)22-13-20-21(9-4-10-23(20)30)29(22)15-18-7-3-8-19(12-18)24(26)27/h2-13,30H,14-15H2,1H3,(H3,26,27)(H,28,31)
InChIKeyGHCFFSHLCKHAEO-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.92
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide (PubChem CID 10949672) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide
PubChem CID10949672
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(C)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C25H24N4O2/c1-16-5-2-6-17(11-16)14-28-25(31)22-13-20-21(9-4-10-23(20)30)29(22)15-18-7-3-8-19(12-18)24(26)27/h2-13,30H,14-15H2,1H3,(H3,26,27)(H,28,31)
InChIKeyGHCFFSHLCKHAEO-UHFFFAOYSA-N
XLogP3.92
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.92
H-Bond Donors ≤ 54
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]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide (CID 10949672) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(C)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide?
The InChIKey is GHCFFSHLCKHAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-16-5-2-6-17(11-16)14-28-25(31)22-13-20-21(9-4-10-23(20)30)29(22)15-18-7-3-8-19(12-18)24(26)27/h2-13,30H,14-15H2,1H3,(H3,26,27)(H,28,31).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-methylphenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10949672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).