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

C37H29F3N2O3 — CID 46102970

IUPAC1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)C(c1ccccc1)c1ccccc1)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C37H29F3N2O3/c1-44-25-16-17-30-28(22-25)26-20-21-42(36(43)33(23-10-4-2-5-11-23)24-12-6-3-7-13-24)35(34(26)41-30)32-19-18-31(45-32)27-14-8-9-15-29(27)37(38,39)40/h2-19,22,33,35,41H,20-21H2,1H3
InChIKeyAKCAUVAAHNZWTN-UHFFFAOYSA-N
MW606.64 g/mol
LogP8.76
Rot. Bonds6

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

1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone (PubChem CID 46102970) has the molecular formula C37H29F3N2O3 and a molecular weight of 606.64 g/mol. Its IUPAC name is 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone
PubChem CID46102970
Molecular FormulaC37H29F3N2O3
Molecular Weight606.64 g/mol
Exact Mass606.21
IUPAC Name1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)C(c1ccccc1)c1ccccc1)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C37H29F3N2O3/c1-44-25-16-17-30-28(22-25)26-20-21-42(36(43)33(23-10-4-2-5-11-23)24-12-6-3-7-13-24)35(34(26)41-30)32-19-18-31(45-32)27-14-8-9-15-29(27)37(38,39)40/h2-19,22,33,35,41H,20-21H2,1H3
InChIKeyAKCAUVAAHNZWTN-UHFFFAOYSA-N
XLogP8.76
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 58.76
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 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone (CID 46102970) is 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)C(c1ccccc1)c1ccccc1)C3c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone?
The InChIKey is AKCAUVAAHNZWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N2O3/c1-44-25-16-17-30-28(22-25)26-20-21-42(36(43)33(23-10-4-2-5-11-23)24-12-6-3-7-13-24)35(34(26)41-30)32-19-18-31(45-32)27-14-8-9-15-29(27)37(38,39)40/h2-19,22,33,35,41H,20-21H2,1H3.
What are the key properties of 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone?
1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone has a molecular weight of 606.64 g/mol, XLogP of 8.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-diphenylethanone is sourced from PubChem (CID 46102970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).