(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one

C22H23NO5S — CID 102109920

IUPAC(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one
SMILESCOc1ccc2c(c1)c([C@H](O)[C@@H]1CCCCC1=O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-28-15-11-12-20-18(13-15)19(22(25)17-9-5-6-10-21(17)24)14-23(20)29(26,27)16-7-3-2-4-8-16/h2-4,7-8,11-14,17,22,25H,5-6,9-10H2,1H3/t17-,22-/m1/s1
InChIKeyHSZCWGZYBQUUIA-VGOFRKELSA-N
MW413.50 g/mol
LogP3.68
Rot. Bonds5

About (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one

(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one (PubChem CID 102109920) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one
PubChem CID102109920
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one
SMILESCOc1ccc2c(c1)c([C@H](O)[C@@H]1CCCCC1=O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-28-15-11-12-20-18(13-15)19(22(25)17-9-5-6-10-21(17)24)14-23(20)29(26,27)16-7-3-2-4-8-16/h2-4,7-8,11-14,17,22,25H,5-6,9-10H2,1H3/t17-,22-/m1/s1
InChIKeyHSZCWGZYBQUUIA-VGOFRKELSA-N
XLogP3.68
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one (CID 102109920) is (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one is COc1ccc2c(c1)c([C@H](O)[C@@H]1CCCCC1=O)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
The InChIKey is HSZCWGZYBQUUIA-VGOFRKELSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-28-15-11-12-20-18(13-15)19(22(25)17-9-5-6-10-21(17)24)14-23(20)29(26,27)16-7-3-2-4-8-16/h2-4,7-8,11-14,17,22,25H,5-6,9-10H2,1H3/t17-,22-/m1/s1.
What are the key properties of (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one?
(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one has a molecular weight of 413.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one is sourced from PubChem (CID 102109920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).