8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C23H22ClFN2 — CID 59455088

IUPAC8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2/C=C(/c2ccc(F)cc2)C2CC2)C1
InChIInChI=1S/C23H22ClFN2/c1-26-11-10-23-21(13-26)19-12-17(24)6-9-22(19)27(23)14-20(15-2-3-15)16-4-7-18(25)8-5-16/h4-9,12,14-15H,2-3,10-11,13H2,1H3/b20-14+
InChIKeyQJCWZIYOMLDOMY-XSFVSMFZSA-N
MW380.89 g/mol
LogP5.83
Rot. Bonds3

About 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59455088) has the molecular formula C23H22ClFN2 and a molecular weight of 380.89 g/mol. Its IUPAC name is 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59455088
Molecular FormulaC23H22ClFN2
Molecular Weight380.89 g/mol
Exact Mass380.15
IUPAC Name8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2/C=C(/c2ccc(F)cc2)C2CC2)C1
InChIInChI=1S/C23H22ClFN2/c1-26-11-10-23-21(13-26)19-12-17(24)6-9-22(19)27(23)14-20(15-2-3-15)16-4-7-18(25)8-5-16/h4-9,12,14-15H,2-3,10-11,13H2,1H3/b20-14+
InChIKeyQJCWZIYOMLDOMY-XSFVSMFZSA-N
XLogP5.83
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.89
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59455088) is 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(Cl)ccc3n2/C=C(/c2ccc(F)cc2)C2CC2)C1.
What is the InChIKey of 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is QJCWZIYOMLDOMY-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H22ClFN2/c1-26-11-10-23-21(13-26)19-12-17(24)6-9-22(19)27(23)14-20(15-2-3-15)16-4-7-18(25)8-5-16/h4-9,12,14-15H,2-3,10-11,13H2,1H3/b20-14+.
What are the key properties of 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 380.89 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[(E)-2-cyclopropyl-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59455088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).