2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol

C22H22ClF3N2O2 — CID 71277080

IUPAC2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol
SMILESCOc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2/c1-27-8-7-19-16(11-27)15-10-14(23)4-5-18(15)28(19)12-20(29)13-3-6-21(30-2)17(9-13)22(24,25)26/h3-6,9-10,20,29H,7-8,11-12H2,1-2H3
InChIKeyKBKUFOFVDHKSGP-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.04
Rot. Bonds4

About 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol (PubChem CID 71277080) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol
PubChem CID71277080
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol
SMILESCOc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2/c1-27-8-7-19-16(11-27)15-10-14(23)4-5-18(15)28(19)12-20(29)13-3-6-21(30-2)17(9-13)22(24,25)26/h3-6,9-10,20,29H,7-8,11-12H2,1-2H3
InChIKeyKBKUFOFVDHKSGP-UHFFFAOYSA-N
XLogP5.04
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.04
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 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol (CID 71277080) is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol is COc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1C(F)(F)F.
What is the InChIKey of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is KBKUFOFVDHKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c1-27-8-7-19-16(11-27)15-10-14(23)4-5-18(15)28(19)12-20(29)13-3-6-21(30-2)17(9-13)22(24,25)26/h3-6,9-10,20,29H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol?
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 438.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 71277080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).