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

C18H18N4O — CID 10946700

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(N)=O)cc3c(C)cccc32)c1
InChIInChI=1S/C18H18N4O/c1-11-4-2-7-15-14(11)9-16(18(21)23)22(15)10-12-5-3-6-13(8-12)17(19)20/h2-9H,10H2,1H3,(H3,19,20)(H2,21,23)
InChIKeyKTVGWGLYHOORAU-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.38
Rot. Bonds4

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

1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide (PubChem CID 10946700) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
PubChem CID10946700
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(N)=O)cc3c(C)cccc32)c1
InChIInChI=1S/C18H18N4O/c1-11-4-2-7-15-14(11)9-16(18(21)23)22(15)10-12-5-3-6-13(8-12)17(19)20/h2-9H,10H2,1H3,(H3,19,20)(H2,21,23)
InChIKeyKTVGWGLYHOORAU-UHFFFAOYSA-N
XLogP2.38
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methylindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide (CID 10946700) is 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(N)=O)cc3c(C)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
The InChIKey is KTVGWGLYHOORAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-11-4-2-7-15-14(11)9-16(18(21)23)22(15)10-12-5-3-6-13(8-12)17(19)20/h2-9H,10H2,1H3,(H3,19,20)(H2,21,23).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide is sourced from PubChem (CID 10946700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).