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

C33H28BrN3O — CID 71075170

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12
InChIInChI=1S/C33H28BrN3O/c1-21-23(3)37(20-24-11-13-25(14-12-24)30-10-5-4-7-28(30)19-35)32-16-15-27(18-31(21)32)33(38)36-22(2)26-8-6-9-29(34)17-26/h4-18,22H,20H2,1-3H3,(H,36,38)/t22-/m0/s1
InChIKeyJZMYWBMCNQFIHE-QFIPXVFZSA-N
MW562.51 g/mol
LogP8.10
Rot. Bonds6

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

N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 71075170) has the molecular formula C33H28BrN3O and a molecular weight of 562.51 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
PubChem CID71075170
Molecular FormulaC33H28BrN3O
Molecular Weight562.51 g/mol
Exact Mass561.14
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C#N)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12
InChIInChI=1S/C33H28BrN3O/c1-21-23(3)37(20-24-11-13-25(14-12-24)30-10-5-4-7-28(30)19-35)32-16-15-27(18-31(21)32)33(38)36-22(2)26-8-6-9-29(34)17-26/h4-18,22H,20H2,1-3H3,(H,36,38)/t22-/m0/s1
InChIKeyJZMYWBMCNQFIHE-QFIPXVFZSA-N
XLogP8.10
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 58.10
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 N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (CID 71075170) is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3C#N)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-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is JZMYWBMCNQFIHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H28BrN3O/c1-21-23(3)37(20-24-11-13-25(14-12-24)30-10-5-4-7-28(30)19-35)32-16-15-27(18-31(21)32)33(38)36-22(2)26-8-6-9-29(34)17-26/h4-18,22H,20H2,1-3H3,(H,36,38)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 562.51 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 71075170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).