1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol

C21H23ClN2O3S — CID 127041532

IUPAC1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H23ClN2O3S/c1-28(26,27)18-9-8-16(12-17(18)22)21(25,13-14-5-2-3-6-14)19-11-15-7-4-10-23-20(15)24-19/h4,7-12,14,25H,2-3,5-6,13H2,1H3,(H,23,24)
InChIKeyFMSQUGVLINIZDM-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.44
Rot. Bonds5

About 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol

1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol (PubChem CID 127041532) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol.

Molecular Properties

Compound Name1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
PubChem CID127041532
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C21H23ClN2O3S/c1-28(26,27)18-9-8-16(12-17(18)22)21(25,13-14-5-2-3-6-14)19-11-15-7-4-10-23-20(15)24-19/h4,7-12,14,25H,2-3,5-6,13H2,1H3,(H,23,24)
InChIKeyFMSQUGVLINIZDM-UHFFFAOYSA-N
XLogP4.44
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol with MolForge

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Related Compounds

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-2-ylpropanamide
CID 22315196
3-cyclopentyl-2-(3,4-dichlorophenyl)-2-methyl-N-pyridin-2-ylpropanamide
CID 142018497
2-(cyclopentylmethyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-pyridin-2-ylbutanamide
CID 142018487
N-[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanesulfonamide
CID 53251719
2-(3-chloro-4-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 105425091
2-(4-chlorophenyl)-1-cyclopentylpropan-2-ol
CID 65144991
2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67229120
2-[2-cyclopentyl-2-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine
CID 67256254
2-cyclobutyl-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]ethanol
CID 67229498
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-quinolin-2-ylpropanamide
CID 10276120
2-(3-chloro-4-methylsulfonylphenyl)propan-2-amine
CID 117372590
2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one
CID 151469768

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
The IUPAC name of 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol (CID 127041532) is 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol.
What is the SMILES notation for 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
The canonical SMILES for 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol is CS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
The InChIKey is FMSQUGVLINIZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-28(26,27)18-9-8-16(12-17(18)22)21(25,13-14-5-2-3-6-14)19-11-15-7-4-10-23-20(15)24-19/h4,7-12,14,25H,2-3,5-6,13H2,1H3,(H,23,24).
What are the key properties of 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol?
1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol has a molecular weight of 418.95 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol is sourced from PubChem (CID 127041532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).