6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C19H15FN2O3 — CID 21288060

IUPAC6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c(cn1)[nH]c1ccc(CC3(O)C=CC=CC3F)cc12
InChIInChI=1S/C19H15FN2O3/c20-17-3-1-2-6-19(17,25)9-11-4-5-14-12(7-11)13-8-15(18(23)24)21-10-16(13)22-14/h1-8,10,17,22,25H,9H2,(H,23,24)
InChIKeyWWCZKHKBGXLWPK-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.15
Rot. Bonds3

About 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 21288060) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID21288060
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c(cn1)[nH]c1ccc(CC3(O)C=CC=CC3F)cc12
InChIInChI=1S/C19H15FN2O3/c20-17-3-1-2-6-19(17,25)9-11-4-5-14-12(7-11)13-8-15(18(23)24)21-10-16(13)22-14/h1-8,10,17,22,25H,9H2,(H,23,24)
InChIKeyWWCZKHKBGXLWPK-UHFFFAOYSA-N
XLogP3.15
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 21288060) is 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c(cn1)[nH]c1ccc(CC3(O)C=CC=CC3F)cc12.
What is the InChIKey of 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is WWCZKHKBGXLWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c20-17-3-1-2-6-19(17,25)9-11-4-5-14-12(7-11)13-8-15(18(23)24)21-10-16(13)22-14/h1-8,10,17,22,25H,9H2,(H,23,24).
What are the key properties of 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 338.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 21288060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).