N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C35H34N2O2 — CID 71099362

IUPACN-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC4CC4)c3)cc12
InChIInChI=1S/C35H34N2O2/c1-23-25(3)37(22-26-12-14-28(15-13-26)27-8-5-4-6-9-27)34-19-16-30(21-33(23)34)35(38)36-24(2)29-10-7-11-32(20-29)39-31-17-18-31/h4-16,19-21,24,31H,17-18,22H2,1-3H3,(H,36,38)/t24-/m0/s1
InChIKeyLNULFPOQZNSGBX-DEOSSOPVSA-N
MW514.67 g/mol
LogP8.01
Rot. Bonds8

About N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099362) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID71099362
Molecular FormulaC35H34N2O2
Molecular Weight514.67 g/mol
Exact Mass514.26
IUPAC NameN-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC4CC4)c3)cc12
InChIInChI=1S/C35H34N2O2/c1-23-25(3)37(22-26-12-14-28(15-13-26)27-8-5-4-6-9-27)34-19-16-30(21-33(23)34)35(38)36-24(2)29-10-7-11-32(20-29)39-31-17-18-31/h4-16,19-21,24,31H,17-18,22H2,1-3H3,(H,36,38)/t24-/m0/s1
InChIKeyLNULFPOQZNSGBX-DEOSSOPVSA-N
XLogP8.01
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 160630529
carbon dioxide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 159377859
2,3-dimethyl-N-[(1S)-1-naphthalen-1-ylethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099280
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040
carbon dioxide;N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 161240502
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 91819669
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71099267
N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099296
2-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765349
2-[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 71075559
N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099318

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099362) is N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC4CC4)c3)cc12.
What is the InChIKey of N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is LNULFPOQZNSGBX-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-23-25(3)37(22-26-12-14-28(15-13-26)27-8-5-4-6-9-27)34-19-16-30(21-33(23)34)35(38)36-24(2)29-10-7-11-32(20-29)39-31-17-18-31/h4-16,19-21,24,31H,17-18,22H2,1-3H3,(H,36,38)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).