N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

C36H37BrN2O — CID 71099499

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12
InChIInChI=1S/C36H37BrN2O/c1-23-25(3)39(22-26-14-16-27(17-15-26)31-12-7-8-13-33(31)36(4,5)6)34-19-18-29(21-32(23)34)35(40)38-24(2)28-10-9-11-30(37)20-28/h7-21,24H,22H2,1-6H3,(H,38,40)/t24-/m0/s1
InChIKeyDHMCOHAPDFMKGH-DEOSSOPVSA-N
MW593.61 g/mol
LogP9.52
Rot. Bonds6

About N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 71099499) has the molecular formula C36H37BrN2O and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
PubChem CID71099499
Molecular FormulaC36H37BrN2O
Molecular Weight593.61 g/mol
Exact Mass592.21
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12
InChIInChI=1S/C36H37BrN2O/c1-23-25(3)39(22-26-14-16-27(17-15-26)31-12-7-8-13-33(31)36(4,5)6)34-19-18-29(21-32(23)34)35(40)38-24(2)28-10-9-11-30(37)20-28/h7-21,24H,22H2,1-6H3,(H,38,40)/t24-/m0/s1
InChIKeyDHMCOHAPDFMKGH-DEOSSOPVSA-N
XLogP9.52
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (CID 71099499) is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is DHMCOHAPDFMKGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H37BrN2O/c1-23-25(3)39(22-26-14-16-27(17-15-26)31-12-7-8-13-33(31)36(4,5)6)34-19-18-29(21-32(23)34)35(40)38-24(2)28-10-9-11-30(37)20-28/h7-21,24H,22H2,1-6H3,(H,38,40)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 9.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 71099499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).