(2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C21H26N2O4S — CID 31641684

IUPAC(2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-5-8-19(9-6-15)27-12-11-22(3)21(24)17-7-10-20-18(14-17)13-16(2)23(20)28(4,25)26/h5-10,14,16H,11-13H2,1-4H3/t16-/m0/s1
InChIKeyFIZBDGKJAQRAFX-INIZCTEOSA-N
MW402.52 g/mol
LogP2.86
Rot. Bonds6

About (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

(2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 31641684) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID31641684
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-5-8-19(9-6-15)27-12-11-22(3)21(24)17-7-10-20-18(14-17)13-16(2)23(20)28(4,25)26/h5-10,14,16H,11-13H2,1-4H3/t16-/m0/s1
InChIKeyFIZBDGKJAQRAFX-INIZCTEOSA-N
XLogP2.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-dimethyl-1-methylsulfonyl-N-(2-phenoxyethyl)-2,3-dihydroindole-5-carboxamide
CID 51219316
(2R)-N,2-dimethyl-N-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51906979
N-[(2,4-dimethylphenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18117095
(2R)-2-methyl-N-[2-(3-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9224172
N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 86908163
(2R)-N-(furan-2-ylmethyl)-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27739678
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
N-[(2,3-dichlorophenyl)methyl]-N,2-dimethyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 17496244
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
N,2-dimethyl-1-methylsulfonyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 46420837
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
(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 (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 31641684) is (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is Cc1ccc(OCCN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is FIZBDGKJAQRAFX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-5-8-19(9-6-15)27-12-11-22(3)21(24)17-7-10-20-18(14-17)13-16(2)23(20)28(4,25)26/h5-10,14,16H,11-13H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
(2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 31641684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).