(3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone

C24H19ClFN2O2+ — CID 87957848

IUPAC(3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone
SMILESO=C(c1ccc(O)c(Cl)c1)[N+]1(c2ccc(F)cc2)CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C24H18ClFN2O2/c25-20-13-15(5-10-23(20)29)24(30)28(17-8-6-16(26)7-9-17)12-11-19-18-3-1-2-4-21(18)27-22(19)14-28/h1-10,13,27H,11-12,14H2/p+1
InChIKeyPKZFJXSQKZFKKV-UHFFFAOYSA-O
MW421.88 g/mol
LogP5.57
Rot. Bonds2

About (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone

(3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone (PubChem CID 87957848) has the molecular formula C24H19ClFN2O2+ and a molecular weight of 421.88 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone
PubChem CID87957848
Molecular FormulaC24H19ClFN2O2+
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Name(3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone
SMILESO=C(c1ccc(O)c(Cl)c1)[N+]1(c2ccc(F)cc2)CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C24H18ClFN2O2/c25-20-13-15(5-10-23(20)29)24(30)28(17-8-6-16(26)7-9-17)12-11-19-18-3-1-2-4-21(18)27-22(19)14-28/h1-10,13,27H,11-12,14H2/p+1
InChIKeyPKZFJXSQKZFKKV-UHFFFAOYSA-O
XLogP5.57
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone?
The IUPAC name of (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone (CID 87957848) is (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone.
What is the SMILES notation for (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone?
The canonical SMILES for (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone is O=C(c1ccc(O)c(Cl)c1)[N+]1(c2ccc(F)cc2)CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone?
The InChIKey is PKZFJXSQKZFKKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18ClFN2O2/c25-20-13-15(5-10-23(20)29)24(30)28(17-8-6-16(26)7-9-17)12-11-19-18-3-1-2-4-21(18)27-22(19)14-28/h1-10,13,27H,11-12,14H2/p+1.
What are the key properties of (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone?
(3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone has a molecular weight of 421.88 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxyphenyl)-[2-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-2-yl]methanone is sourced from PubChem (CID 87957848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).