2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

C28H29BrN2O3S — CID 130432844

IUPAC2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2Br)n3C(C)C)cc1
InChIInChI=1S/C28H29BrN2O3S/c1-4-35(33,34)25-12-9-20(10-13-25)18-30-28(32)22-11-14-27-23(15-22)17-24(31(27)19(2)3)16-21-7-5-6-8-26(21)29/h5-15,17,19H,4,16,18H2,1-3H3,(H,30,32)
InChIKeyZGJKWNZWOOGIMZ-UHFFFAOYSA-N
MW553.52 g/mol
LogP6.30
Rot. Bonds8

About 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 130432844) has the molecular formula C28H29BrN2O3S and a molecular weight of 553.52 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID130432844
Molecular FormulaC28H29BrN2O3S
Molecular Weight553.52 g/mol
Exact Mass552.11
IUPAC Name2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2Br)n3C(C)C)cc1
InChIInChI=1S/C28H29BrN2O3S/c1-4-35(33,34)25-12-9-20(10-13-25)18-30-28(32)22-11-14-27-23(15-22)17-24(31(27)19(2)3)16-21-7-5-6-8-26(21)29/h5-15,17,19H,4,16,18H2,1-3H3,(H,30,32)
InChIKeyZGJKWNZWOOGIMZ-UHFFFAOYSA-N
XLogP6.30
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4-methylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432750
2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369108
2-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369048
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
CID 156703131
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
CID 175128934
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369157
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432892
2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432690
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
1-propan-2-yl-N-[(4-sulfamoylphenyl)methyl]indole-5-carboxamide
CID 71703823
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-5-carboxamide
CID 130432920

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 130432844) is 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2Br)n3C(C)C)cc1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is ZGJKWNZWOOGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O3S/c1-4-35(33,34)25-12-9-20(10-13-25)18-30-28(32)22-11-14-27-23(15-22)17-24(31(27)19(2)3)16-21-7-5-6-8-26(21)29/h5-15,17,19H,4,16,18H2,1-3H3,(H,30,32).
What are the key properties of 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 553.52 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 130432844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).