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

C35H35BrN2O — CID 71099494

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide
SMILESCc1cc2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc2n1Cc1ccc(-c2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C35H35BrN2O/c1-23-20-29-21-28(34(39)37-24(2)26-14-17-30(36)18-15-26)16-19-33(29)38(23)22-25-10-12-27(13-11-25)31-8-6-7-9-32(31)35(3,4)5/h6-21,24H,22H2,1-5H3,(H,37,39)/t24-/m0/s1
InChIKeySAYVGHYEUWBOKD-DEOSSOPVSA-N
MW579.58 g/mol
LogP9.22
Rot. Bonds6

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

N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide (PubChem CID 71099494) has the molecular formula C35H35BrN2O and a molecular weight of 579.58 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide
PubChem CID71099494
Molecular FormulaC35H35BrN2O
Molecular Weight579.58 g/mol
Exact Mass578.19
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide
SMILESCc1cc2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc2n1Cc1ccc(-c2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C35H35BrN2O/c1-23-20-29-21-28(34(39)37-24(2)26-14-17-30(36)18-15-26)16-19-33(29)38(23)22-25-10-12-27(13-11-25)31-8-6-7-9-32(31)35(3,4)5/h6-21,24H,22H2,1-5H3,(H,37,39)/t24-/m0/s1
InChIKeySAYVGHYEUWBOKD-DEOSSOPVSA-N
XLogP9.22
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide (CID 71099494) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide is Cc1cc2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc2n1Cc1ccc(-c2ccccc2C(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide?
The InChIKey is SAYVGHYEUWBOKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35BrN2O/c1-23-20-29-21-28(34(39)37-24(2)26-14-17-30(36)18-15-26)16-19-33(29)38(23)22-25-10-12-27(13-11-25)31-8-6-7-9-32(31)35(3,4)5/h6-21,24H,22H2,1-5H3,(H,37,39)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 9.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide is sourced from PubChem (CID 71099494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).