1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol

C26H32N2O5S — CID 67229243

IUPAC1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol
SMILESCC1(C)OCC(Cc2cnc3c(c2)cc(C(O)CC2CCCC2)n3S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C26H32N2O5S/c1-26(2)32-17-21(33-26)13-19-12-20-15-23(24(29)14-18-8-6-7-9-18)28(25(20)27-16-19)34(30,31)22-10-4-3-5-11-22/h3-5,10-12,15-16,18,21,24,29H,6-9,13-14,17H2,1-2H3
InChIKeyFCBJKYPCQGCDBW-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.58
Rot. Bonds7

About 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol

1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol (PubChem CID 67229243) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol
PubChem CID67229243
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol
SMILESCC1(C)OCC(Cc2cnc3c(c2)cc(C(O)CC2CCCC2)n3S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C26H32N2O5S/c1-26(2)32-17-21(33-26)13-19-12-20-15-23(24(29)14-18-8-6-7-9-18)28(25(20)27-16-19)34(30,31)22-10-4-3-5-11-22/h3-5,10-12,15-16,18,21,24,29H,6-9,13-14,17H2,1-2H3
InChIKeyFCBJKYPCQGCDBW-UHFFFAOYSA-N
XLogP4.58
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol (CID 67229243) is 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol is CC1(C)OCC(Cc2cnc3c(c2)cc(C(O)CC2CCCC2)n3S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol?
The InChIKey is FCBJKYPCQGCDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-26(2)32-17-21(33-26)13-19-12-20-15-23(24(29)14-18-8-6-7-9-18)28(25(20)27-16-19)34(30,31)22-10-4-3-5-11-22/h3-5,10-12,15-16,18,21,24,29H,6-9,13-14,17H2,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol?
1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol has a molecular weight of 484.62 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol is sourced from PubChem (CID 67229243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).