4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid

C17H10F2N2O3 — CID 58437516

IUPAC4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OC(F)F)cc12
InChIInChI=1S/C17H10F2N2O3/c18-17(19)24-13-5-6-15-14(7-13)11(8-20)9-21(15)12-3-1-10(2-4-12)16(22)23/h1-7,9,17H,(H,22,23)
InChIKeyITNHEWIICNTNGM-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.80
Rot. Bonds4

About 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid

4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid (PubChem CID 58437516) has the molecular formula C17H10F2N2O3 and a molecular weight of 328.27 g/mol. Its IUPAC name is 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
PubChem CID58437516
Molecular FormulaC17H10F2N2O3
Molecular Weight328.27 g/mol
Exact Mass328.07
IUPAC Name4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OC(F)F)cc12
InChIInChI=1S/C17H10F2N2O3/c18-17(19)24-13-5-6-15-14(7-13)11(8-20)9-21(15)12-3-1-10(2-4-12)16(22)23/h1-7,9,17H,(H,22,23)
InChIKeyITNHEWIICNTNGM-UHFFFAOYSA-N
XLogP3.80
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
CID 58437488
4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
CID 58437388
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
1-[3-cyano-1-(3-cyano-1-propan-2-ylindol-5-yl)indol-5-yl]pyrazole-4-carboxylic acid
CID 166457776
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 71176607
4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid
CID 163625223
4-acetyl-1-[4-(difluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114602984
6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
CID 11557722

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid (CID 58437516) is 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OC(F)F)cc12.
What is the InChIKey of 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid?
The InChIKey is ITNHEWIICNTNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O3/c18-17(19)24-13-5-6-15-14(7-13)11(8-20)9-21(15)12-3-1-10(2-4-12)16(22)23/h1-7,9,17H,(H,22,23).
What are the key properties of 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid?
4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid has a molecular weight of 328.27 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid is sourced from PubChem (CID 58437516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).