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

C24H21ClN4O — CID 10905825

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(Cl)cc3)cc3ccccc32)c1
InChIInChI=1S/C24H21ClN4O/c25-20-10-8-16(9-11-20)14-28-24(30)22-13-18-5-1-2-7-21(18)29(22)15-17-4-3-6-19(12-17)23(26)27/h1-13H,14-15H2,(H3,26,27)(H,28,30)
InChIKeyKMPZXPPNVVWCSE-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.56
Rot. Bonds6

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

1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide (PubChem CID 10905825) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
PubChem CID10905825
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(Cl)cc3)cc3ccccc32)c1
InChIInChI=1S/C24H21ClN4O/c25-20-10-8-16(9-11-20)14-28-24(30)22-13-18-5-1-2-7-21(18)29(22)15-17-4-3-6-19(12-17)23(26)27/h1-13H,14-15H2,(H3,26,27)(H,28,30)
InChIKeyKMPZXPPNVVWCSE-UHFFFAOYSA-N
XLogP4.56
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.56
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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Related Compounds

1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902848
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11814015
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride
CID 18327596
1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70171550
bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
CID 139902853
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
CID 11037866
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902849
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium
CID 11135735
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
CID 10918387

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide (CID 10905825) is 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(Cl)cc3)cc3ccccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide?
The InChIKey is KMPZXPPNVVWCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c25-20-10-8-16(9-11-20)14-28-24(30)22-13-18-5-1-2-7-21(18)29(22)15-17-4-3-6-19(12-17)23(26)27/h1-13H,14-15H2,(H3,26,27)(H,28,30).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 4.56, 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]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10905825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).