N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide

C29H23N3O3 — CID 71399212

IUPACN-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide
SMILESCc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H23N3O3/c1-20-11-15-23(16-12-20)31(29(33)22-13-17-24(18-14-22)32(34)35)28(21-7-3-2-4-8-21)26-19-30-27-10-6-5-9-25(26)27/h2-19,28,30H,1H3
InChIKeyCGZRLQMKJFWYBL-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.82
Rot. Bonds6

About N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide

N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide (PubChem CID 71399212) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide
PubChem CID71399212
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC NameN-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide
SMILESCc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H23N3O3/c1-20-11-15-23(16-12-20)31(29(33)22-13-17-24(18-14-22)32(34)35)28(21-7-3-2-4-8-21)26-19-30-27-10-6-5-9-25(26)27/h2-19,28,30H,1H3
InChIKeyCGZRLQMKJFWYBL-UHFFFAOYSA-N
XLogP6.82
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1H-indol-3-yl(phenyl)methyl]-N-phenylbenzamide
CID 71399214
3-chloro-N-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-N-methylbenzamide
CID 35182064
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301
N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide
CID 145403503
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(2-oxo-1,2-diphenylethyl)benzene-1,4-dicarboxamide
CID 43833720
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 40943129

Frequently Asked Questions

What is the IUPAC name of N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide?
The IUPAC name of N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide (CID 71399212) is N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide?
The canonical SMILES for N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide is Cc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide?
The InChIKey is CGZRLQMKJFWYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-20-11-15-23(16-12-20)31(29(33)22-13-17-24(18-14-22)32(34)35)28(21-7-3-2-4-8-21)26-19-30-27-10-6-5-9-25(26)27/h2-19,28,30H,1H3.
What are the key properties of N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide?
N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide has a molecular weight of 461.52 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide is sourced from PubChem (CID 71399212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).