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

C31H21F7N2O3 — CID 46103013

IUPAC[4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(F)cc1C(F)(F)F)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C31H21F7N2O3/c1-42-17-7-9-24-21(15-17)18-12-13-40(29(41)20-8-6-16(32)14-23(20)31(36,37)38)28(27(18)39-24)26-11-10-25(43-26)19-4-2-3-5-22(19)30(33,34)35/h2-11,14-15,28,39H,12-13H2,1H3
InChIKeyGDFWYGBKSYEDSG-UHFFFAOYSA-N
MW602.51 g/mol
LogP8.40
Rot. Bonds4

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

[4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 46103013) has the molecular formula C31H21F7N2O3 and a molecular weight of 602.51 g/mol. Its IUPAC name is [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID46103013
Molecular FormulaC31H21F7N2O3
Molecular Weight602.51 g/mol
Exact Mass602.14
IUPAC Name[4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(F)cc1C(F)(F)F)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C31H21F7N2O3/c1-42-17-7-9-24-21(15-17)18-12-13-40(29(41)20-8-6-16(32)14-23(20)31(36,37)38)28(27(18)39-24)26-11-10-25(43-26)19-4-2-3-5-22(19)30(33,34)35/h2-11,14-15,28,39H,12-13H2,1H3
InChIKeyGDFWYGBKSYEDSG-UHFFFAOYSA-N
XLogP8.40
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.51
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 46103013) is [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(F)cc1C(F)(F)F)C3c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is GDFWYGBKSYEDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F7N2O3/c1-42-17-7-9-24-21(15-17)18-12-13-40(29(41)20-8-6-16(32)14-23(20)31(36,37)38)28(27(18)39-24)26-11-10-25(43-26)19-4-2-3-5-22(19)30(33,34)35/h2-11,14-15,28,39H,12-13H2,1H3.
What are the key properties of [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
[4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 602.51 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(trifluoromethyl)phenyl]-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 46103013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).