8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H22ClFN2O — CID 46199737

IUPAC8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc(/C(C)=C\n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1F
InChIInChI=1S/C22H22ClFN2O/c1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-17(20)18-13-25(2)9-8-21(18)26/h4-7,10-12H,8-9,13H2,1-3H3/b14-12-
InChIKeyHIIMJWGLNXUXNH-OWBHPGMISA-N
MW384.88 g/mol
LogP5.45
Rot. Bonds3

About 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 46199737) has the molecular formula C22H22ClFN2O and a molecular weight of 384.88 g/mol. Its IUPAC name is 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID46199737
Molecular FormulaC22H22ClFN2O
Molecular Weight384.88 g/mol
Exact Mass384.14
IUPAC Name8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc(/C(C)=C\n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1F
InChIInChI=1S/C22H22ClFN2O/c1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-17(20)18-13-25(2)9-8-21(18)26/h4-7,10-12H,8-9,13H2,1-3H3/b14-12-
InChIKeyHIIMJWGLNXUXNH-OWBHPGMISA-N
XLogP5.45
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 46199737) is 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is COc1ccc(/C(C)=C\n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1F.
What is the InChIKey of 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is HIIMJWGLNXUXNH-OWBHPGMISA-N. The full InChI is InChI=1S/C22H22ClFN2O/c1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-17(20)18-13-25(2)9-8-21(18)26/h4-7,10-12H,8-9,13H2,1-3H3/b14-12-.
What are the key properties of 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 384.88 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 46199737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).