1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol

C22H21ClF4N2O2 — CID 71275542

IUPAC1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C(F)(F)F)C3)cc1F
InChIInChI=1S/C22H21ClF4N2O2/c1-21(30,13-3-6-20(31-2)17(24)9-13)12-29-18-5-4-14(23)10-16(18)15-7-8-28(11-19(15)29)22(25,26)27/h3-6,9-10,30H,7-8,11-12H2,1-2H3
InChIKeyINMJEVKGERLWSV-UHFFFAOYSA-N
MW456.87 g/mol
LogP5.23
Rot. Bonds4

About 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol

1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol (PubChem CID 71275542) has the molecular formula C22H21ClF4N2O2 and a molecular weight of 456.87 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
PubChem CID71275542
Molecular FormulaC22H21ClF4N2O2
Molecular Weight456.87 g/mol
Exact Mass456.12
IUPAC Name1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C(F)(F)F)C3)cc1F
InChIInChI=1S/C22H21ClF4N2O2/c1-21(30,13-3-6-20(31-2)17(24)9-13)12-29-18-5-4-14(23)10-16(18)15-7-8-28(11-19(15)29)22(25,26)27/h3-6,9-10,30H,7-8,11-12H2,1-2H3
InChIKeyINMJEVKGERLWSV-UHFFFAOYSA-N
XLogP5.23
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol (CID 71275542) is 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C(F)(F)F)C3)cc1F.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The InChIKey is INMJEVKGERLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O2/c1-21(30,13-3-6-20(31-2)17(24)9-13)12-29-18-5-4-14(23)10-16(18)15-7-8-28(11-19(15)29)22(25,26)27/h3-6,9-10,30H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol has a molecular weight of 456.87 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-(3-fluoro-4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 71275542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).