N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C23H30N2O5S — CID 43016530

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-5-29-21-10-7-17(14-22(21)30-6-2)11-12-24-23(26)18-8-9-20-19(15-18)13-16(3)25(20)31(4,27)28/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,24,26)
InChIKeyAYLKMMCRDCAFTE-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.17
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 43016530) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID43016530
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1OCC
InChIInChI=1S/C23H30N2O5S/c1-5-29-21-10-7-17(14-22(21)30-6-2)11-12-24-23(26)18-8-9-20-19(15-18)13-16(3)25(20)31(4,27)28/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,24,26)
InChIKeyAYLKMMCRDCAFTE-UHFFFAOYSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 94565333
(2R)-N-(3,4-diethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 42091062
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9211019
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210497
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
N-hexyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46515794
(2S)-N-(3-methoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452577
(2S)-N-(2-ethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603014
2-methyl-1-methylsulfonyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 55434266
N-(3-butoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51219164
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 56562587
(2R)-N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9481018

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 43016530) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CCOc1ccc(CCNC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is AYLKMMCRDCAFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-29-21-10-7-17(14-22(21)30-6-2)11-12-24-23(26)18-8-9-20-19(15-18)13-16(3)25(20)31(4,27)28/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,24,26).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 43016530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).