[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone

C31H22F6N2O4 — CID 46103000

IUPAC[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C31H22F6N2O4/c1-41-19-10-11-24-22(16-19)20-14-15-39(29(40)17-6-8-18(9-7-17)43-31(35,36)37)28(27(20)38-24)26-13-12-25(42-26)21-4-2-3-5-23(21)30(32,33)34/h2-13,16,28,38H,14-15H2,1H3
InChIKeyZCDNRELRMXOCMH-UHFFFAOYSA-N
MW600.52 g/mol
LogP8.14
Rot. Bonds5

About [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone

[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 46103000) has the molecular formula C31H22F6N2O4 and a molecular weight of 600.52 g/mol. Its IUPAC name is [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID46103000
Molecular FormulaC31H22F6N2O4
Molecular Weight600.52 g/mol
Exact Mass600.15
IUPAC Name[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C31H22F6N2O4/c1-41-19-10-11-24-22(16-19)20-14-15-39(29(40)17-6-8-18(9-7-17)43-31(35,36)37)28(27(20)38-24)26-13-12-25(42-26)21-4-2-3-5-23(21)30(32,33)34/h2-13,16,28,38H,14-15H2,1H3
InChIKeyZCDNRELRMXOCMH-UHFFFAOYSA-N
XLogP8.14
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 46103000) is [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C3c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is ZCDNRELRMXOCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6N2O4/c1-41-19-10-11-24-22(16-19)20-14-15-39(29(40)17-6-8-18(9-7-17)43-31(35,36)37)28(27(20)38-24)26-13-12-25(42-26)21-4-2-3-5-23(21)30(32,33)34/h2-13,16,28,38H,14-15H2,1H3.
What are the key properties of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 600.52 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 46103000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).