(4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride

C28H31ClF2N2 — CID 90669740

IUPAC(4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride
SMILESCc1ccc2c(c1)[C@H]1CN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC[C@H]1N2.Cl
InChIInChI=1S/C28H30F2N2.ClH/c1-19-4-13-27-25(17-19)26-18-32(16-14-28(26)31-27)15-2-3-24(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21;/h4-13,17,24,26,28,31H,2-3,14-16,18H2,1H3;1H/t26-,28-;/m1./s1
InChIKeyURKREWSBCSTPDO-SEDDDLTMSA-N
MW469.02 g/mol
LogP6.89
Rot. Bonds6

About (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride

(4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride (PubChem CID 90669740) has the molecular formula C28H31ClF2N2 and a molecular weight of 469.02 g/mol. Its IUPAC name is (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name(4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride
PubChem CID90669740
Molecular FormulaC28H31ClF2N2
Molecular Weight469.02 g/mol
Exact Mass468.21
IUPAC Name(4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride
SMILESCc1ccc2c(c1)[C@H]1CN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC[C@H]1N2.Cl
InChIInChI=1S/C28H30F2N2.ClH/c1-19-4-13-27-25(17-19)26-18-32(16-14-28(26)31-27)15-2-3-24(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21;/h4-13,17,24,26,28,31H,2-3,14-16,18H2,1H3;1H/t26-,28-;/m1./s1
InChIKeyURKREWSBCSTPDO-SEDDDLTMSA-N
XLogP6.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.02
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride?
The IUPAC name of (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride (CID 90669740) is (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride is Cc1ccc2c(c1)[C@H]1CN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC[C@H]1N2.Cl.
What is the InChIKey of (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride?
The InChIKey is URKREWSBCSTPDO-SEDDDLTMSA-N. The full InChI is InChI=1S/C28H30F2N2.ClH/c1-19-4-13-27-25(17-19)26-18-32(16-14-28(26)31-27)15-2-3-24(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21;/h4-13,17,24,26,28,31H,2-3,14-16,18H2,1H3;1H/t26-,28-;/m1./s1.
What are the key properties of (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride?
(4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride has a molecular weight of 469.02 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-2-[4,4-bis(4-fluorophenyl)butyl]-8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 90669740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).