(3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

C26H20ClF3N2O2 — CID 12069301

About (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

(3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 12069301) has the molecular formula C26H20ClF3N2O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 12069301
• Molecular Formula: C26H20ClF3N2O2
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.12
• IUPAC Name: (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
• SMILES: O=C(c1ccc(O)c(Cl)c1)N1CCc2c(n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)C1
• InChI: InChI=1S/C26H20ClF3N2O2/c27-21-13-17(7-10-24(21)33)25(34)31-12-11-20-19-3-1-2-4-22(19)32(23(20)15-31)14-16-5-8-18(9-6-16)26(28,29)30/h1-10,13,33H,11-12,14-15H2
• InChIKey: MCESMXOBBCSWJR-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 12069301) is (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccc(O)c(Cl)c1)N1CCc2c(n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)C1.

What is the InChIKey of (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is MCESMXOBBCSWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O2/c27-21-13-17(7-10-24(21)33)25(34)31-12-11-20-19-3-1-2-4-22(19)32(23(20)15-31)14-16-5-8-18(9-6-16)26(28,29)30/h1-10,13,33H,11-12,14-15H2.

What are the key properties of (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?

(3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 484.91 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 12069301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).