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

C22H25F2N3O — CID 71007727

IUPAC1-[1-(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)CCN(C)C1C(F)F
InChIInChI=1S/C22H25F2N3O/c1-14-6-7-17-16(11-14)19-18(8-10-26(3)20(19)21(23)24)27(17)13-22(2,28)15-5-4-9-25-12-15/h4-7,9,11-12,20-21,28H,8,10,13H2,1-3H3
InChIKeyPZALWPNMTQHOGE-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.05
Rot. Bonds4

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

1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (PubChem CID 71007727) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[1-(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-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
PubChem CID71007727
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[1-(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)CCN(C)C1C(F)F
InChIInChI=1S/C22H25F2N3O/c1-14-6-7-17-16(11-14)19-18(8-10-26(3)20(19)21(23)24)27(17)13-22(2,28)15-5-4-9-25-12-15/h4-7,9,11-12,20-21,28H,8,10,13H2,1-3H3
InChIKeyPZALWPNMTQHOGE-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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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Related Compounds

1-(1-methyl-1H-indol-3-yl)-2-(1-piperidinyl)ethanol
CID 315014
[1-[[3-(Trifluoromethyl)phenyl]methyl]indol-3-yl]methanol
CID 16738801
2-methyl-5-(2-(pyridin-2-yl)ethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582940
2-methyl-5-(2-(pyridin-4-yl)ethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54585847
2-[5-[5-(Trifluoromethyl)indazol-1-yl]pyridin-3-yl]propan-2-ol
CID 90252814
US10660877, Example 22
CID 134329793
[1-[1-(4-Propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methanol
CID 134563650
1-(1-Phenyl-1H-pyrrol-3-ylmethyl)-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
CID 10597114
1-((1H-indol-3-yl)methyl)-4-(3-(trifluoromethyl)phenyl)piperidin-4-ol
CID 44438203
[4-[1-(1-Methylindol-5-yl)ethenyl]quinolin-2-yl]methanol
CID 155554830
2-methyl-5-(2-(pyridin-3-yl)ethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54584885
(S)-1-(6-(1-(4-(trifluoromethyl)benzyl)-1H-indol-5-yl)pyridin-2-yl)ethane-1,2-diol
CID 118414674

Frequently Asked Questions

What is the IUPAC name of 1-[1-(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-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (CID 71007727) is 1-[1-(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-[1-(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-[1-(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)CCN(C)C1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
The InChIKey is PZALWPNMTQHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-14-6-7-17-16(11-14)19-18(8-10-26(3)20(19)21(23)24)27(17)13-22(2,28)15-5-4-9-25-12-15/h4-7,9,11-12,20-21,28H,8,10,13H2,1-3H3.
What are the key properties of 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
1-[1-(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 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(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 71007727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).