3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

C21H22ClN3O — CID 44591086

IUPAC3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1c[nH]c2ncccc12
InChIInChI=1S/C21H22ClN3O/c22-16-5-3-15(4-6-16)21(26)10-17-7-8-18(11-21)25(17)13-14-12-24-20-19(14)2-1-9-23-20/h1-6,9,12,17-18,26H,7-8,10-11,13H2,(H,23,24)
InChIKeyCASUKCWJIMZQFD-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.23
Rot. Bonds3

About 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 44591086) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID44591086
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1c[nH]c2ncccc12
InChIInChI=1S/C21H22ClN3O/c22-16-5-3-15(4-6-16)21(26)10-17-7-8-18(11-21)25(17)13-14-12-24-20-19(14)2-1-9-23-20/h1-6,9,12,17-18,26H,7-8,10-11,13H2,(H,23,24)
InChIKeyCASUKCWJIMZQFD-UHFFFAOYSA-N
XLogP4.23
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 44591086) is 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1c[nH]c2ncccc12.
What is the InChIKey of 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CASUKCWJIMZQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-16-5-3-15(4-6-16)21(26)10-17-7-8-18(11-21)25(17)13-14-12-24-20-19(14)2-1-9-23-20/h1-6,9,12,17-18,26H,7-8,10-11,13H2,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 367.88 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 44591086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).