1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

C35H35N3O2 — CID 118464375

IUPAC1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)NCc4ccc(N(C)C)cc4)ccc32)cc1
InChIInChI=1S/C35H35N3O2/c1-23-24(2)38(22-27-10-14-28(15-11-27)32-9-7-6-8-31(32)25(3)39)34-19-16-29(20-33(23)34)35(40)36-21-26-12-17-30(18-13-26)37(4)5/h6-20H,21-22H2,1-5H3,(H,36,40)
InChIKeyATMGJUDAAHVTQZ-UHFFFAOYSA-N
MW529.68 g/mol
LogP7.17
Rot. Bonds8

About 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 118464375) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
PubChem CID118464375
Molecular FormulaC35H35N3O2
Molecular Weight529.68 g/mol
Exact Mass529.27
IUPAC Name1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)NCc4ccc(N(C)C)cc4)ccc32)cc1
InChIInChI=1S/C35H35N3O2/c1-23-24(2)38(22-27-10-14-28(15-11-27)32-9-7-6-8-31(32)25(3)39)34-19-16-29(20-33(23)34)35(40)36-21-26-12-17-30(18-13-26)37(4)5/h6-20H,21-22H2,1-5H3,(H,36,40)
InChIKeyATMGJUDAAHVTQZ-UHFFFAOYSA-N
XLogP7.17
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide
CID 144948719
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone
CID 89285338
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 160750444
2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479
tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71099414
N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
CID 174231881
[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
CID 171467852

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (CID 118464375) is 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is CC(=O)c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)NCc4ccc(N(C)C)cc4)ccc32)cc1.
What is the InChIKey of 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is ATMGJUDAAHVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O2/c1-23-24(2)38(22-27-10-14-28(15-11-27)32-9-7-6-8-31(32)25(3)39)34-19-16-29(20-33(23)34)35(40)36-21-26-12-17-30(18-13-26)37(4)5/h6-20H,21-22H2,1-5H3,(H,36,40).
What are the key properties of 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 529.68 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 118464375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).