2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone

C25H24F3N3O2 — CID 58967703

IUPAC2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(CCCn1cc(C(=O)C(F)(F)F)c2ccccc21)C3
InChIInChI=1S/C25H24F3N3O2/c1-33-16-7-8-21-19(13-16)17-9-12-30(15-22(17)29-21)10-4-11-31-14-20(24(32)25(26,27)28)18-5-2-3-6-23(18)31/h2-3,5-8,13-14,29H,4,9-12,15H2,1H3
InChIKeyJCYJDPQUBINSKC-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.32
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone

2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone (PubChem CID 58967703) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone
PubChem CID58967703
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(CCCn1cc(C(=O)C(F)(F)F)c2ccccc21)C3
InChIInChI=1S/C25H24F3N3O2/c1-33-16-7-8-21-19(13-16)17-9-12-30(15-22(17)29-21)10-4-11-31-14-20(24(32)25(26,27)28)18-5-2-3-6-23(18)31/h2-3,5-8,13-14,29H,4,9-12,15H2,1H3
InChIKeyJCYJDPQUBINSKC-UHFFFAOYSA-N
XLogP5.32
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone (CID 58967703) is 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone is COc1ccc2[nH]c3c(c2c1)CCN(CCCn1cc(C(=O)C(F)(F)F)c2ccccc21)C3.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone?
The InChIKey is JCYJDPQUBINSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-33-16-7-8-21-19(13-16)17-9-12-30(15-22(17)29-21)10-4-11-31-14-20(24(32)25(26,27)28)18-5-2-3-6-23(18)31/h2-3,5-8,13-14,29H,4,9-12,15H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone?
2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone has a molecular weight of 455.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone is sourced from PubChem (CID 58967703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).