N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide

C33H31N3O3 — CID 83287300

IUPACN-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCc3ccccc3)cc3cc(NC(=O)COCc4ccccc4)ccc32)c1
InChIInChI=1S/C33H31N3O3/c1-24-9-8-14-27(17-24)21-36-30-16-15-29(35-32(37)23-39-22-26-12-6-3-7-13-26)18-28(30)19-31(36)33(38)34-20-25-10-4-2-5-11-25/h2-19H,20-23H2,1H3,(H,34,38)(H,35,37)
InChIKeyUULKZTAHQFICEQ-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.08
Rot. Bonds10

About N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide

N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide (PubChem CID 83287300) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide
PubChem CID83287300
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC NameN-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCc3ccccc3)cc3cc(NC(=O)COCc4ccccc4)ccc32)c1
InChIInChI=1S/C33H31N3O3/c1-24-9-8-14-27(17-24)21-36-30-16-15-29(35-32(37)23-39-22-26-12-6-3-7-13-26)18-28(30)19-31(36)33(38)34-20-25-10-4-2-5-11-25/h2-19H,20-23H2,1H3,(H,34,38)(H,35,37)
InChIKeyUULKZTAHQFICEQ-UHFFFAOYSA-N
XLogP6.08
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide
CID 83278388
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]indole-2-carboxamide
CID 83287983
5-(furan-2-carbonylamino)-1-[(3-methylphenyl)methyl]-N-phenylindole-2-carboxamide
CID 91635435
5-(furan-2-carbonylamino)-N-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]indole-2-carboxamide
CID 83276291
N-benzyl-1-butyl-5-[(4-methylbenzoyl)amino]indole-2-carboxamide
CID 83288380
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122297755
5-[(2-chlorobenzoyl)amino]-1-[(3-methylphenyl)methyl]-N-(2-pyridin-2-ylethyl)indole-2-carboxamide
CID 42808893
2-chloro-N-[1-[(3-methylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 42808853
5-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]indole-2-carboxamide
CID 42808901
N-benzyl-5-(thiophene-2-carbonylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 83289579
1-[(3-fluorophenyl)methyl]-5-methyl-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130872
N-benzyl-1-butyl-5-(thiophene-2-carbonylamino)indole-2-carboxamide
CID 83281798

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide?
The IUPAC name of N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide (CID 83287300) is N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide?
The canonical SMILES for N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide is Cc1cccc(Cn2c(C(=O)NCc3ccccc3)cc3cc(NC(=O)COCc4ccccc4)ccc32)c1.
What is the InChIKey of N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide?
The InChIKey is UULKZTAHQFICEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-24-9-8-14-27(17-24)21-36-30-16-15-29(35-32(37)23-39-22-26-12-6-3-7-13-26)18-28(30)19-31(36)33(38)34-20-25-10-4-2-5-11-25/h2-19H,20-23H2,1H3,(H,34,38)(H,35,37).
What are the key properties of N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide?
N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxyacetyl)amino]indole-2-carboxamide is sourced from PubChem (CID 83287300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).