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

C34H33BrN2O — CID 71099471

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C34H33BrN2O/c1-23(25-13-16-29(35)17-14-25)36-33(38)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(2,3)4/h5-21,23H,22H2,1-4H3,(H,36,38)/t23-/m0/s1
InChIKeyZKVLMJVWEDWGQI-QHCPKHFHSA-N
MW565.56 g/mol
LogP8.91
Rot. Bonds6

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

N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 71099471) has the molecular formula C34H33BrN2O and a molecular weight of 565.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide
PubChem CID71099471
Molecular FormulaC34H33BrN2O
Molecular Weight565.56 g/mol
Exact Mass564.18
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C34H33BrN2O/c1-23(25-13-16-29(35)17-14-25)36-33(38)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(2,3)4/h5-21,23H,22H2,1-4H3,(H,36,38)/t23-/m0/s1
InChIKeyZKVLMJVWEDWGQI-QHCPKHFHSA-N
XLogP8.91
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 58.91
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]indole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide (CID 71099471) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is ZKVLMJVWEDWGQI-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H33BrN2O/c1-23(25-13-16-29(35)17-14-25)36-33(38)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(2,3)4/h5-21,23H,22H2,1-4H3,(H,36,38)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 565.56 g/mol, XLogP of 8.91, 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]indole-5-carboxamide is sourced from PubChem (CID 71099471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).