1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide

C28H23ClN4O — CID 11113397

IUPAC1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)c(Cl)c3ccccc32)c1
InChIInChI=1S/C28H23ClN4O/c29-25-23-13-3-4-14-24(23)33(17-18-7-5-10-20(15-18)27(30)31)26(25)28(34)32-16-21-11-6-9-19-8-1-2-12-22(19)21/h1-15H,16-17H2,(H3,30,31)(H,32,34)
InChIKeyRAILUPZTMRJAKW-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.71
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide (PubChem CID 11113397) has the molecular formula C28H23ClN4O and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
PubChem CID11113397
Molecular FormulaC28H23ClN4O
Molecular Weight466.97 g/mol
Exact Mass466.16
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)c(Cl)c3ccccc32)c1
InChIInChI=1S/C28H23ClN4O/c29-25-23-13-3-4-14-24(23)33(17-18-7-5-10-20(15-18)27(30)31)26(25)28(34)32-16-21-11-6-9-19-8-1-2-12-22(19)21/h1-15H,16-17H2,(H3,30,31)(H,32,34)
InChIKeyRAILUPZTMRJAKW-UHFFFAOYSA-N
XLogP5.71
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.71
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]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide (CID 11113397) is 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)c(Cl)c3ccccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The InChIKey is RAILUPZTMRJAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O/c29-25-23-13-3-4-14-24(23)33(17-18-7-5-10-20(15-18)27(30)31)26(25)28(34)32-16-21-11-6-9-19-8-1-2-12-22(19)21/h1-15H,16-17H2,(H3,30,31)(H,32,34).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-3-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 5.71, 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-chloro-N-(naphthalen-1-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 11113397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).