3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide

C29H26N6O — CID 146459893

IUPAC3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2c(/C(N)=N/[H])c3ccccc3n2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C29H26N6O/c30-27(31)20-14-12-18(13-15-20)16-34-29(36)26-25(28(32)33)23-10-3-4-11-24(23)35(26)17-21-8-5-7-19-6-1-2-9-22(19)21/h1-15H,16-17H2,(H3,30,31)(H3,32,33)(H,34,36)
InChIKeyPSXKDVVCEBSLAS-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.34
Rot. Bonds7

About 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide

3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide (PubChem CID 146459893) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
PubChem CID146459893
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2c(/C(N)=N/[H])c3ccccc3n2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C29H26N6O/c30-27(31)20-14-12-18(13-15-20)16-34-29(36)26-25(28(32)33)23-10-3-4-11-24(23)35(26)17-21-8-5-7-19-6-1-2-9-22(19)21/h1-15H,16-17H2,(H3,30,31)(H3,32,33)(H,34,36)
InChIKeyPSXKDVVCEBSLAS-UHFFFAOYSA-N
XLogP4.34
TPSA133.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.34
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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Related Compounds

N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 10929016
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
CID 10918387

Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The IUPAC name of 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide (CID 146459893) is 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2c(/C(N)=N/[H])c3ccccc3n2Cc2cccc3ccccc23)cc1.
What is the InChIKey of 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The InChIKey is PSXKDVVCEBSLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O/c30-27(31)20-14-12-18(13-15-20)16-34-29(36)26-25(28(32)33)23-10-3-4-11-24(23)35(26)17-21-8-5-7-19-6-1-2-9-22(19)21/h1-15H,16-17H2,(H3,30,31)(H3,32,33)(H,34,36).
What are the key properties of 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 146459893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).