4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride

C28H29ClF2N2O2 — CID 45262724

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1ccc(C(O)CCCN2CCc3c(c4cc(F)ccc4n3-c3ccc(F)cc3)C2)cc1.Cl
InChIInChI=1S/C28H28F2N2O2.ClH/c1-34-23-11-4-19(5-12-23)28(33)3-2-15-31-16-14-27-25(18-31)24-17-21(30)8-13-26(24)32(27)22-9-6-20(29)7-10-22;/h4-13,17,28,33H,2-3,14-16,18H2,1H3;1H
InChIKeyVPPQQLVEFFELPO-UHFFFAOYSA-N
MW499.00 g/mol
LogP6.21
Rot. Bonds7

About 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride

4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 45262724) has the molecular formula C28H29ClF2N2O2 and a molecular weight of 499.00 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride
PubChem CID45262724
Molecular FormulaC28H29ClF2N2O2
Molecular Weight499.00 g/mol
Exact Mass498.19
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1ccc(C(O)CCCN2CCc3c(c4cc(F)ccc4n3-c3ccc(F)cc3)C2)cc1.Cl
InChIInChI=1S/C28H28F2N2O2.ClH/c1-34-23-11-4-19(5-12-23)28(33)3-2-15-31-16-14-27-25(18-31)24-17-21(30)8-13-26(24)32(27)22-9-6-20(29)7-10-22;/h4-13,17,28,33H,2-3,14-16,18H2,1H3;1H
InChIKeyVPPQQLVEFFELPO-UHFFFAOYSA-N
XLogP6.21
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.00
LogP ≤ 56.21
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-(4-methoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride (CID 45262724) is 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride is COc1ccc(C(O)CCCN2CCc3c(c4cc(F)ccc4n3-c3ccc(F)cc3)C2)cc1.Cl.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is VPPQQLVEFFELPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2.ClH/c1-34-23-11-4-19(5-12-23)28(33)3-2-15-31-16-14-27-25(18-31)24-17-21(30)8-13-26(24)32(27)22-9-6-20(29)7-10-22;/h4-13,17,28,33H,2-3,14-16,18H2,1H3;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-(4-methoxyphenyl)butan-1-ol;hydrochloride?
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-methoxyphenyl)butan-1-ol;hydrochloride has a molecular weight of 499.00 g/mol, XLogP of 6.21, 7 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-(4-methoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 45262724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).