N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide

C21H26N2O3S — CID 100628004

IUPACN-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CCCC(=O)N1c2ccccc2C[C@@H]1C)S(C)(=O)=O
InChIInChI=1S/C21H26N2O3S/c1-16-9-4-6-11-19(16)22(27(3,25)26)14-8-13-21(24)23-17(2)15-18-10-5-7-12-20(18)23/h4-7,9-12,17H,8,13-15H2,1-3H3/t17-/m0/s1
InChIKeyUXYBMHNDRUGBQV-KRWDZBQOSA-N
MW386.52 g/mol
LogP3.52
Rot. Bonds6

About N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide

N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide (PubChem CID 100628004) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide
PubChem CID100628004
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1N(CCCC(=O)N1c2ccccc2C[C@@H]1C)S(C)(=O)=O
InChIInChI=1S/C21H26N2O3S/c1-16-9-4-6-11-19(16)22(27(3,25)26)14-8-13-21(24)23-17(2)15-18-10-5-7-12-20(18)23/h4-7,9-12,17H,8,13-15H2,1-3H3/t17-/m0/s1
InChIKeyUXYBMHNDRUGBQV-KRWDZBQOSA-N
XLogP3.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]methanesulfonamide
CID 133162392
N-(2,3-dimethylphenyl)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142657
N-(4-methoxyphenyl)-N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]methanesulfonamide
CID 100548871
N-(4-ethylphenyl)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142877
N-(3-chlorophenyl)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143849
N-(3-methoxypropyl)-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]methanesulfonamide
CID 113149574
N-[(2-fluorophenyl)methyl]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]methanesulfonamide
CID 113139278
N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 113157883
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 7330983
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113139993
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide (CID 100628004) is N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide is Cc1ccccc1N(CCCC(=O)N1c2ccccc2C[C@@H]1C)S(C)(=O)=O.
What is the InChIKey of N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide?
The InChIKey is UXYBMHNDRUGBQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-9-4-6-11-19(16)22(27(3,25)26)14-8-13-21(24)23-17(2)15-18-10-5-7-12-20(18)23/h4-7,9-12,17H,8,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide?
N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-oxobutyl]-N-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 100628004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).