1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol

C22H25F2N3O — CID 71007722

IUPAC1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CC(C(F)F)N(C)C1
InChIInChI=1S/C22H25F2N3O/c1-14-6-7-18-16(9-14)17-12-26(3)20(21(23)24)10-19(17)27(18)13-22(2,28)15-5-4-8-25-11-15/h4-9,11,20-21,28H,10,12-13H2,1-3H3
InChIKeyCHXLBNKIEXMCOM-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.87
Rot. Bonds4

About 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol

1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (PubChem CID 71007722) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
PubChem CID71007722
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CC(C(F)F)N(C)C1
InChIInChI=1S/C22H25F2N3O/c1-14-6-7-18-16(9-14)17-12-26(3)20(21(23)24)10-19(17)27(18)13-22(2,28)15-5-4-8-25-11-15/h4-9,11,20-21,28H,10,12-13H2,1-3H3
InChIKeyCHXLBNKIEXMCOM-UHFFFAOYSA-N
XLogP3.87
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (CID 71007722) is 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol is Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CC(C(F)F)N(C)C1.
What is the InChIKey of 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
The InChIKey is CHXLBNKIEXMCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-14-6-7-18-16(9-14)17-12-26(3)20(21(23)24)10-19(17)27(18)13-22(2,28)15-5-4-8-25-11-15/h4-9,11,20-21,28H,10,12-13H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol has a molecular weight of 385.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 71007722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).