N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide

C26H26N2O3S — CID 156703131

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3C)c2)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-32(30,31)24-11-8-20(9-12-24)17-27-26(29)22-10-13-25-21(16-22)14-15-28(25)18-23-7-5-4-6-19(23)2/h4-16H,3,17-18H2,1-2H3,(H,27,29)
InChIKeyMJHTYECBJMMBBW-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.72
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide (PubChem CID 156703131) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
PubChem CID156703131
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3C)c2)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-32(30,31)24-11-8-20(9-12-24)17-27-26(29)22-10-13-25-21(16-22)14-15-28(25)18-23-7-5-4-6-19(23)2/h4-16H,3,17-18H2,1-2H3,(H,27,29)
InChIKeyMJHTYECBJMMBBW-UHFFFAOYSA-N
XLogP4.72
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide (CID 156703131) is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3C)c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide?
The InChIKey is MJHTYECBJMMBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-32(30,31)24-11-8-20(9-12-24)17-27-26(29)22-10-13-25-21(16-22)14-15-28(25)18-23-7-5-4-6-19(23)2/h4-16H,3,17-18H2,1-2H3,(H,27,29).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 156703131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).