(2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one

C22H23NO4S — CID 102109918

IUPAC(2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one
SMILESCc1c([C@H](O)[C@@H]2CCCCC2=O)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-15-21(22(25)18-12-6-8-14-20(18)24)17-11-5-7-13-19(17)23(15)28(26,27)16-9-3-2-4-10-16/h2-5,7,9-11,13,18,22,25H,6,8,12,14H2,1H3/t18-,22-/m1/s1
InChIKeyZMWPPTRLFBPLNU-XMSQKQJNSA-N
MW397.50 g/mol
LogP3.98
Rot. Bonds4

About (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one

(2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one (PubChem CID 102109918) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one
PubChem CID102109918
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one
SMILESCc1c([C@H](O)[C@@H]2CCCCC2=O)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO4S/c1-15-21(22(25)18-12-6-8-14-20(18)24)17-11-5-7-13-19(17)23(15)28(26,27)16-9-3-2-4-10-16/h2-5,7,9-11,13,18,22,25H,6,8,12,14H2,1H3/t18-,22-/m1/s1
InChIKeyZMWPPTRLFBPLNU-XMSQKQJNSA-N
XLogP3.98
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one
CID 102109922
(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one
CID 102109920
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
(2S)-2-[(R)-hydroxy(naphthalen-1-yl)methyl]cyclohexan-1-one
CID 101202152
1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
CID 139071665
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025
1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid
CID 87784362
1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid
CID 143599939
6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one (CID 102109918) is (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one is Cc1c([C@H](O)[C@@H]2CCCCC2=O)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
The InChIKey is ZMWPPTRLFBPLNU-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15-21(22(25)18-12-6-8-14-20(18)24)17-11-5-7-13-19(17)23(15)28(26,27)16-9-3-2-4-10-16/h2-5,7,9-11,13,18,22,25H,6,8,12,14H2,1H3/t18-,22-/m1/s1.
What are the key properties of (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
(2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one has a molecular weight of 397.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one is sourced from PubChem (CID 102109918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).