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

C36H37N3O2 — CID 71075678

IUPAC1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(N)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C36H37N3O2/c1-22(2)28-9-8-10-29(19-28)24(4)38-36(41)30-17-18-34-33(20-30)23(3)25(5)39(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35(37)40/h6-20,22,24H,21H2,1-5H3,(H2,37,40)(H,38,41)/t24-/m0/s1
InChIKeyGJPASUXMVRHPLJ-DEOSSOPVSA-N
MW543.71 g/mol
LogP7.69
Rot. Bonds8

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

1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (PubChem CID 71075678) has the molecular formula C36H37N3O2 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
PubChem CID71075678
Molecular FormulaC36H37N3O2
Molecular Weight543.71 g/mol
Exact Mass543.29
IUPAC Name1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(N)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C36H37N3O2/c1-22(2)28-9-8-10-29(19-28)24(4)38-36(41)30-17-18-34-33(20-30)23(3)25(5)39(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35(37)40/h6-20,22,24H,21H2,1-5H3,(H2,37,40)(H,38,41)/t24-/m0/s1
InChIKeyGJPASUXMVRHPLJ-DEOSSOPVSA-N
XLogP7.69
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 57.69
H-Bond Donors ≤ 52
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-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
The IUPAC name of 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (CID 71075678) is 1-[[4-(2-carbamoylphenyl)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-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
The canonical SMILES for 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3C(N)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
The InChIKey is GJPASUXMVRHPLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H37N3O2/c1-22(2)28-9-8-10-29(19-28)24(4)38-36(41)30-17-18-34-33(20-30)23(3)25(5)39(34)21-26-13-15-27(16-14-26)31-11-6-7-12-32(31)35(37)40/h6-20,22,24H,21H2,1-5H3,(H2,37,40)(H,38,41)/t24-/m0/s1.
What are the key properties of 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide has a molecular weight of 543.71 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 71075678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).