1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one

C30H29F3N2O2 — CID 145487690

About 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one

1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one (PubChem CID 145487690) has the molecular formula C30H29F3N2O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one.

Molecular Properties

• Compound Name: 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one
• PubChem CID: 145487690
• Molecular Formula: C30H29F3N2O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(C(C)=O)c1ccccc1)C3CCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H29F3N2O2/c1-19(36)29(21-6-4-3-5-7-21)35-17-16-24-25-18-23(37-2)13-14-26(25)34-28(24)27(35)15-10-20-8-11-22(12-9-20)30(31,32)33/h3-9,11-14,18,27,29,34H,10,15-17H2,1-2H3
• InChIKey: YRKDNWVSBTWAFG-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	7.06
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 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one?

The IUPAC name of 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one (CID 145487690) is 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one.

What is the SMILES notation for 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one?

The canonical SMILES for 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one is COc1ccc2[nH]c3c(c2c1)CCN(C(C(C)=O)c1ccccc1)C3CCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one?

The InChIKey is YRKDNWVSBTWAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O2/c1-19(36)29(21-6-4-3-5-7-21)35-17-16-24-25-18-23(37-2)13-14-26(25)34-28(24)27(35)15-10-20-8-11-22(12-9-20)30(31,32)33/h3-9,11-14,18,27,29,34H,10,15-17H2,1-2H3.

What are the key properties of 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one?

1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one has a molecular weight of 506.57 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-phenylpropan-2-one is sourced from PubChem (CID 145487690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).