PKVDTCFDSQSXRG-NSPYISDASA-N

Name: PKVDTCFDSQSXRG-NSPYISDASA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₇BrF₄N₂ — CID 135277025

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F

InChIInChI=1S/C20H17BrF4N2/c1-11-8-14-13-4-2-3-5-17(13)26-18(14)19(27(11)10-20(23,24)25)15-9-12(21)6-7-16(15)22/h2-7,9,11,19,26H,8,10H2,1H3/t11-,19-/m1/s1

InChIKeyPKVDTCFDSQSXRG-NSPYISDASA-N

MW441.27 g/mol

LogP5.97

Rot. Bonds2

About PKVDTCFDSQSXRG-NSPYISDASA-N

PKVDTCFDSQSXRG-NSPYISDASA-N (PubChem CID 135277025) has the molecular formula C₂₀H₁₇BrF₄N₂ and a molecular weight of 441.27 g/mol. Its IUPAC name is (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name	PKVDTCFDSQSXRG-NSPYISDASA-N
PubChem CID	135277025
Molecular Formula	C₂₀H₁₇BrF₄N₂
Molecular Weight	441.27 g/mol
Exact Mass	440.05
IUPAC Name	(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILES	C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F
InChI	InChI=1S/C20H17BrF4N2/c1-11-8-14-13-4-2-3-5-17(13)26-18(14)19(27(11)10-20(23,24)25)15-9-12(21)6-7-16(15)22/h2-7,9,11,19,26H,8,10H2,1H3/t11-,19-/m1/s1
InChIKey	PKVDTCFDSQSXRG-NSPYISDASA-N
XLogP	5.97
TPSA	19.03 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.27
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PKVDTCFDSQSXRG-NSPYISDASA-N?

The IUPAC name of PKVDTCFDSQSXRG-NSPYISDASA-N (CID 135277025) is (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for PKVDTCFDSQSXRG-NSPYISDASA-N?

The canonical SMILES for PKVDTCFDSQSXRG-NSPYISDASA-N is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F.

What is the InChIKey of PKVDTCFDSQSXRG-NSPYISDASA-N?

The InChIKey is PKVDTCFDSQSXRG-NSPYISDASA-N. The full InChI is InChI=1S/C20H17BrF4N2/c1-11-8-14-13-4-2-3-5-17(13)26-18(14)19(27(11)10-20(23,24)25)15-9-12(21)6-7-16(15)22/h2-7,9,11,19,26H,8,10H2,1H3/t11-,19-/m1/s1.

What are the key properties of PKVDTCFDSQSXRG-NSPYISDASA-N?

PKVDTCFDSQSXRG-NSPYISDASA-N has a molecular weight of 441.27 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for PKVDTCFDSQSXRG-NSPYISDASA-N is sourced from PubChem (CID 135277025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135277025 — identifiers, structure, computed properties (public domain)

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