2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid

C20H15FN2O4 — CID 18453572

IUPAC2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(C#N)cc3)c2cc1F
InChIInChI=1S/C20H15FN2O4/c1-11-14(8-19(24)25)15-7-18(27-2)16(21)9-17(15)23(11)20(26)13-5-3-12(10-22)4-6-13/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyKIDBPRLKWUSZMP-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.28
Rot. Bonds4

About 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453572) has the molecular formula C20H15FN2O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID18453572
Molecular FormulaC20H15FN2O4
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Name2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(C#N)cc3)c2cc1F
InChIInChI=1S/C20H15FN2O4/c1-11-14(8-19(24)25)15-7-18(27-2)16(21)9-17(15)23(11)20(26)13-5-3-12(10-22)4-6-13/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyKIDBPRLKWUSZMP-UHFFFAOYSA-N
XLogP3.28
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 18453961
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
CID 18453950
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
2-[1-(cyclobutanecarbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 67243595
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 90753955
2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 87855138
2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487790
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 89140604
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453578
2-[6-chloro-1-(5-fluorothiophene-3-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453737
N-butyl-2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetamide
CID 69487191

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (CID 18453572) is 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(C#N)cc3)c2cc1F.
What is the InChIKey of 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is KIDBPRLKWUSZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4/c1-11-14(8-19(24)25)15-7-18(27-2)16(21)9-17(15)23(11)20(26)13-5-3-12(10-22)4-6-13/h3-7,9H,8H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 366.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).