(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole

C22H28N2O2S — CID 154699501

IUPAC(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole
SMILESCN1CCC[C@@H]1C[C@@H]1CNc2ccc(CCS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C22H28N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,18-19,23H,5-6,11-13,15-16H2,1H3/t18-,19-/m1/s1
InChIKeyBBMOMQCRLMEOQE-RTBURBONSA-N
MW384.55 g/mol
LogP3.70
Rot. Bonds6

About (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole

(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole (PubChem CID 154699501) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole
PubChem CID154699501
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole
SMILESCN1CCC[C@@H]1C[C@@H]1CNc2ccc(CCS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C22H28N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,18-19,23H,5-6,11-13,15-16H2,1H3/t18-,19-/m1/s1
InChIKeyBBMOMQCRLMEOQE-RTBURBONSA-N
XLogP3.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-6-methyl-8-(phenylthiomethyl) ergoline
CID 14107796
2-(1-cyclohexylsulfonyl-2,3-dihydroindol-5-yl)-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
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2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-(cyclohexylmethyl)cyclopropan-1-amine
CID 132240644
N-(azetidin-3-ylmethyl)-2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropan-1-amine
CID 132240651
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-[(4-methylpiperidin-4-yl)methyl]cyclopropan-1-amine
CID 132240654
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
CID 132240671
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-(2-piperidin-4-ylethyl)cyclopropan-1-amine
CID 132240672
trans-4-((2-(1-(Phenylsulfonyl) indolin-5-yl)cyclopropylamino)methyl) cyclohexylamine
CID 132240674
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-benzylcyclopropan-1-amine
CID 132240683
4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-N,N-dimethylaniline
CID 132240684
trans-N1-(2-(1-(phenylsulfonyl) indolin-5-yl)cyclopropyl) cyclohexane-1,4-diamine
CID 132240694
5-(benzenesulfonyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 2999211

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole?
The IUPAC name of (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole (CID 154699501) is (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole?
The canonical SMILES for (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole is CN1CCC[C@@H]1C[C@@H]1CNc2ccc(CCS(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole?
The InChIKey is BBMOMQCRLMEOQE-RTBURBONSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,18-19,23H,5-6,11-13,15-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole?
(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole has a molecular weight of 384.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 154699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).