1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

C38H41N3O2 — CID 71074751

IUPAC1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)N(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C38H41N3O2/c1-24(2)30-11-10-12-31(21-30)26(4)39-37(42)32-19-20-36-35(22-32)25(3)27(5)41(36)23-28-15-17-29(18-16-28)33-13-8-9-14-34(33)38(43)40(6)7/h8-22,24,26H,23H2,1-7H3,(H,39,42)/t26-/m0/s1
InChIKeyKUHLANITMBTBHT-SANMLTNESA-N
MW571.77 g/mol
LogP8.29
Rot. Bonds8

About 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (PubChem CID 71074751) has the molecular formula C38H41N3O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
PubChem CID71074751
Molecular FormulaC38H41N3O2
Molecular Weight571.77 g/mol
Exact Mass571.32
IUPAC Name1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)N(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C38H41N3O2/c1-24(2)30-11-10-12-31(21-30)26(4)39-37(42)32-19-20-36-35(22-32)25(3)27(5)41(36)23-28-15-17-29(18-16-28)33-13-8-9-14-34(33)38(43)40(6)7/h8-22,24,26H,23H2,1-7H3,(H,39,42)/t26-/m0/s1
InChIKeyKUHLANITMBTBHT-SANMLTNESA-N
XLogP8.29
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 58.29
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
The IUPAC name of 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (CID 71074751) is 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.
What is the SMILES notation for 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
The canonical SMILES for 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)N(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
The InChIKey is KUHLANITMBTBHT-SANMLTNESA-N. The full InChI is InChI=1S/C38H41N3O2/c1-24(2)30-11-10-12-31(21-30)26(4)39-37(42)32-19-20-36-35(22-32)25(3)27(5)41(36)23-28-15-17-29(18-16-28)33-13-8-9-14-34(33)38(43)40(6)7/h8-22,24,26H,23H2,1-7H3,(H,39,42)/t26-/m0/s1.
What are the key properties of 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 71074751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).