1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone

C20H25ClFN3O — CID 71558823

IUPAC1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CC(F)C1
InChIInChI=1S/C20H25ClFN3O/c1-12(2)7-18-20-15(16-8-13(21)3-4-17(16)23-20)5-6-25(18)19(26)11-24-9-14(22)10-24/h3-4,8,12,14,18,23H,5-7,9-11H2,1-2H3
InChIKeyTXBHYXKANAPMKM-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.95
Rot. Bonds4

About 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 71558823) has the molecular formula C20H25ClFN3O and a molecular weight of 377.89 g/mol. Its IUPAC name is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone
PubChem CID71558823
Molecular FormulaC20H25ClFN3O
Molecular Weight377.89 g/mol
Exact Mass377.17
IUPAC Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CC(F)C1
InChIInChI=1S/C20H25ClFN3O/c1-12(2)7-18-20-15(16-8-13(21)3-4-17(16)23-20)5-6-25(18)19(26)11-24-9-14(22)10-24/h3-4,8,12,14,18,23H,5-7,9-11H2,1-2H3
InChIKeyTXBHYXKANAPMKM-UHFFFAOYSA-N
XLogP3.95
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone?
The IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone (CID 71558823) is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone.
What is the SMILES notation for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone?
The canonical SMILES for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone is CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CN1CC(F)C1.
What is the InChIKey of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone?
The InChIKey is TXBHYXKANAPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O/c1-12(2)7-18-20-15(16-8-13(21)3-4-17(16)23-20)5-6-25(18)19(26)11-24-9-14(22)10-24/h3-4,8,12,14,18,23H,5-7,9-11H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone?
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 377.89 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 71558823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).