(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one

C22H23NO4S — CID 102109922

IUPAC(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1[C@@H](O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C22H23NO4S/c24-21-14-6-2-5-12-18(21)22(25)19-15-23(20-13-8-7-11-17(19)20)28(26,27)16-9-3-1-4-10-16/h1,3-4,7-11,13,15,18,22,25H,2,5-6,12,14H2/t18-,22-/m1/s1
InChIKeyIGXMIJKTYFJORB-XMSQKQJNSA-N
MW397.50 g/mol
LogP4.06
Rot. Bonds4

About (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one

(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one (PubChem CID 102109922) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one
PubChem CID102109922
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1[C@@H](O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C22H23NO4S/c24-21-14-6-2-5-12-18(21)22(25)19-15-23(20-13-8-7-11-17(19)20)28(26,27)16-9-3-1-4-10-16/h1,3-4,7-11,13,15,18,22,25H,2,5-6,12,14H2/t18-,22-/m1/s1
InChIKeyIGXMIJKTYFJORB-XMSQKQJNSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one?
The IUPAC name of (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one (CID 102109922) is (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one.
What is the SMILES notation for (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one?
The canonical SMILES for (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one is O=C1CCCCC[C@H]1[C@@H](O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one?
The InChIKey is IGXMIJKTYFJORB-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H23NO4S/c24-21-14-6-2-5-12-18(21)22(25)19-15-23(20-13-8-7-11-17(19)20)28(26,27)16-9-3-1-4-10-16/h1,3-4,7-11,13,15,18,22,25H,2,5-6,12,14H2/t18-,22-/m1/s1.
What are the key properties of (2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one?
(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one has a molecular weight of 397.50 g/mol, XLogP of 4.06, 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)indol-3-yl]-hydroxymethyl]cycloheptan-1-one is sourced from PubChem (CID 102109922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).