2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol

C23H29FN2O — CID 123983069

IUPAC2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(CC2CCCC2)C2=NC3N=CC=CC3C2)cc1F
InChIInChI=1S/C23H29FN2O/c1-23(2,27)19-10-9-16(13-20(19)24)18(12-15-6-3-4-7-15)21-14-17-8-5-11-25-22(17)26-21/h5,8-11,13,15,17-18,22,27H,3-4,6-7,12,14H2,1-2H3
InChIKeyMSKFIHNMYXGRBT-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.14
Rot. Bonds5

About 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol

2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol (PubChem CID 123983069) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol
PubChem CID123983069
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(CC2CCCC2)C2=NC3N=CC=CC3C2)cc1F
InChIInChI=1S/C23H29FN2O/c1-23(2,27)19-10-9-16(13-20(19)24)18(12-15-6-3-4-7-15)21-14-17-8-5-11-25-22(17)26-21/h5,8-11,13,15,17-18,22,27H,3-4,6-7,12,14H2,1-2H3
InChIKeyMSKFIHNMYXGRBT-UHFFFAOYSA-N
XLogP5.14
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol 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 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol?
The IUPAC name of 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol (CID 123983069) is 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol?
The canonical SMILES for 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol is CC(C)(O)c1ccc(C(CC2CCCC2)C2=NC3N=CC=CC3C2)cc1F.
What is the InChIKey of 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol?
The InChIKey is MSKFIHNMYXGRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-23(2,27)19-10-9-16(13-20(19)24)18(12-15-6-3-4-7-15)21-14-17-8-5-11-25-22(17)26-21/h5,8-11,13,15,17-18,22,27H,3-4,6-7,12,14H2,1-2H3.
What are the key properties of 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol?
2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol has a molecular weight of 368.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3a,7a-dihydro-3H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentylethyl]-2-fluorophenyl]propan-2-ol is sourced from PubChem (CID 123983069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).