N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide

C27H28N2O5S — CID 42909131

IUPACN-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESCOc1cccc(C(CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C27H28N2O5S/c1-33-25-10-6-8-21(26(25)34-2)23(22-15-28-24-9-5-4-7-20(22)24)16-29-27(30)19-13-11-18(12-14-19)17-35(3,31)32/h4-15,23,28H,16-17H2,1-3H3,(H,29,30)
InChIKeyJYCIZHXWBJXJGX-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.29
Rot. Bonds9

About N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide

N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 42909131) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide
PubChem CID42909131
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESCOc1cccc(C(CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C27H28N2O5S/c1-33-25-10-6-8-21(26(25)34-2)23(22-15-28-24-9-5-4-7-20(22)24)16-29-27(30)19-13-11-18(12-14-19)17-35(3,31)32/h4-15,23,28H,16-17H2,1-3H3,(H,29,30)
InChIKeyJYCIZHXWBJXJGX-UHFFFAOYSA-N
XLogP4.29
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 55364664
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-1H-indazole-3-carboxamide
CID 60589031
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-5-fluoro-2-methoxybenzamide
CID 55512740
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894
5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide
CID 55413647
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]pentanamide
CID 43003960
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]cyclopentanecarboxamide
CID 51158225
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
3-cyclopropyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 56546466
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 46429772
4-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119267144

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide (CID 42909131) is N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide is COc1cccc(C(CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2c[nH]c3ccccc23)c1OC.
What is the InChIKey of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is JYCIZHXWBJXJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-33-25-10-6-8-21(26(25)34-2)23(22-15-28-24-9-5-4-7-20(22)24)16-29-27(30)19-13-11-18(12-14-19)17-35(3,31)32/h4-15,23,28H,16-17H2,1-3H3,(H,29,30).
What are the key properties of N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide?
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 492.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 42909131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).