1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

C33H33N3O2 — CID 89283003

IUPAC1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3N)cc2)cc1
InChIInChI=1S/C33H33N3O2/c1-21-23(3)36(20-24-9-11-26(12-10-24)29-7-5-6-8-31(29)34)32-18-15-27(19-30(21)32)33(37)35-22(2)25-13-16-28(38-4)17-14-25/h5-19,22H,20,34H2,1-4H3,(H,35,37)/t22-/m0/s1
InChIKeyLVPWILAFXOMRBS-QFIPXVFZSA-N
MW503.65 g/mol
LogP7.06
Rot. Bonds7

About 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 89283003) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
PubChem CID89283003
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3N)cc2)cc1
InChIInChI=1S/C33H33N3O2/c1-21-23(3)36(20-24-9-11-26(12-10-24)29-7-5-6-8-31(29)34)32-18-15-27(19-30(21)32)33(37)35-22(2)25-13-16-28(38-4)17-14-25/h5-19,22H,20,34H2,1-4H3,(H,35,37)/t22-/m0/s1
InChIKeyLVPWILAFXOMRBS-QFIPXVFZSA-N
XLogP7.06
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 78012100
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]indole-5-carboxamide
CID 71074810
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 78012061
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074987
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464367
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075682
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71075155
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71112920
2,3-dimethyl-N-[(1S)-1-naphthalen-1-ylethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099280
2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 78011156

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (CID 89283003) is 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3N)cc2)cc1.
What is the InChIKey of 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is LVPWILAFXOMRBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-21-23(3)36(20-24-9-11-26(12-10-24)29-7-5-6-8-31(29)34)32-18-15-27(19-30(21)32)33(37)35-22(2)25-13-16-28(38-4)17-14-25/h5-19,22H,20,34H2,1-4H3,(H,35,37)/t22-/m0/s1.
What are the key properties of 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?
1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 89283003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).