4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride

C26H27Cl2F2N3O — CID 45262713

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride
SMILESCl.Cl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccnc1
InChIInChI=1S/C26H25F2N3O.2ClH/c27-19-5-8-21(9-6-19)31-24-10-7-20(28)15-22(24)23-17-30(14-11-25(23)31)13-2-4-26(32)18-3-1-12-29-16-18;;/h1,3,5-10,12,15-16,26,32H,2,4,11,13-14,17H2;2*1H
InChIKeyNAOPCZNIEXQFIV-UHFFFAOYSA-N
MW506.42 g/mol
LogP6.02
Rot. Bonds6

About 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride

4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride (PubChem CID 45262713) has the molecular formula C26H27Cl2F2N3O and a molecular weight of 506.42 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride
PubChem CID45262713
Molecular FormulaC26H27Cl2F2N3O
Molecular Weight506.42 g/mol
Exact Mass505.15
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride
SMILESCl.Cl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccnc1
InChIInChI=1S/C26H25F2N3O.2ClH/c27-19-5-8-21(9-6-19)31-24-10-7-20(28)15-22(24)23-17-30(14-11-25(23)31)13-2-4-26(32)18-3-1-12-29-16-18;;/h1,3,5-10,12,15-16,26,32H,2,4,11,13-14,17H2;2*1H
InChIKeyNAOPCZNIEXQFIV-UHFFFAOYSA-N
XLogP6.02
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride?
The IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride (CID 45262713) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride is Cl.Cl.OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1cccnc1.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride?
The InChIKey is NAOPCZNIEXQFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O.2ClH/c27-19-5-8-21(9-6-19)31-24-10-7-20(28)15-22(24)23-17-30(14-11-25(23)31)13-2-4-26(32)18-3-1-12-29-16-18;;/h1,3,5-10,12,15-16,26,32H,2,4,11,13-14,17H2;2*1H.
What are the key properties of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride?
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride has a molecular weight of 506.42 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-pyridin-3-ylbutan-1-ol;dihydrochloride is sourced from PubChem (CID 45262713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).