2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid

C21H15FN2O5 — CID 66605183

IUPAC2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)[nH]c1c(C(=O)O)cc(-c3ccc(OC)c(F)c3)nc12
InChIInChI=1S/C21H15FN2O5/c1-28-17-6-4-10(7-14(17)22)15-9-13(20(25)26)19-18(23-15)12-5-3-11(21(27)29-2)8-16(12)24-19/h3-9,24H,1-2H3,(H,25,26)
InChIKeyLBHQAHJRIDYVMI-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.02
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid

2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid (PubChem CID 66605183) has the molecular formula C21H15FN2O5 and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
PubChem CID66605183
Molecular FormulaC21H15FN2O5
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)[nH]c1c(C(=O)O)cc(-c3ccc(OC)c(F)c3)nc12
InChIInChI=1S/C21H15FN2O5/c1-28-17-6-4-10(7-14(17)22)15-9-13(20(25)26)19-18(23-15)12-5-3-11(21(27)29-2)8-16(12)24-19/h3-9,24H,1-2H3,(H,25,26)
InChIKeyLBHQAHJRIDYVMI-UHFFFAOYSA-N
XLogP4.02
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604281
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
methyl 2-(4-methoxyphenyl)-7-phenylmethoxy-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66605654
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 7-morpholin-4-ylsulfonyl-2-phenyl-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66604846
methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate
CID 66980053
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
2-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796325
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378
5-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82087076
methyl 2-(2-fluorophenyl)-4-methoxyquinoline-7-carboxylate
CID 169130532
2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66612487

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid (CID 66605183) is 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid is COC(=O)c1ccc2c(c1)[nH]c1c(C(=O)O)cc(-c3ccc(OC)c(F)c3)nc12.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The InChIKey is LBHQAHJRIDYVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5/c1-28-17-6-4-10(7-14(17)22)15-9-13(20(25)26)19-18(23-15)12-5-3-11(21(27)29-2)8-16(12)24-19/h3-9,24H,1-2H3,(H,25,26).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid has a molecular weight of 394.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-7-methoxycarbonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid is sourced from PubChem (CID 66605183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).