7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid

C21H14F2N2O3 — CID 165179987

IUPAC7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3ccc(Oc4ccccc4)c(F)c3)ccc(F)c2[nH]1
InChIInChI=1S/C21H14F2N2O3/c22-15-7-8-17(14-11-18(21(26)27)25-20(14)15)24-12-6-9-19(16(23)10-12)28-13-4-2-1-3-5-13/h1-11,24-25H,(H,26,27)
InChIKeyKUGOJKPMJPFKQK-UHFFFAOYSA-N
MW380.35 g/mol
LogP5.68
Rot. Bonds5

About 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid

7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid (PubChem CID 165179987) has the molecular formula C21H14F2N2O3 and a molecular weight of 380.35 g/mol. Its IUPAC name is 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid
PubChem CID165179987
Molecular FormulaC21H14F2N2O3
Molecular Weight380.35 g/mol
Exact Mass380.10
IUPAC Name7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3ccc(Oc4ccccc4)c(F)c3)ccc(F)c2[nH]1
InChIInChI=1S/C21H14F2N2O3/c22-15-7-8-17(14-11-18(21(26)27)25-20(14)15)24-12-6-9-19(16(23)10-12)28-13-4-2-1-3-5-13/h1-11,24-25H,(H,26,27)
InChIKeyKUGOJKPMJPFKQK-UHFFFAOYSA-N
XLogP5.68
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
CID 165179889
4-(3-chloro-4-phenylmethoxyanilino)-7-fluoro-1H-indole-2-carboxylic acid
CID 165180001
4-amino-7-fluoro-1H-indole-2-carboxylic acid
CID 82401505
7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
4-phenoxy-1H-indole-2-carboxylic acid
CID 59600239
6-chloro-4-phenoxy-1H-indole-2-carboxylic acid
CID 135358549
4-ethyl-7-fluoro-1H-indole-2-carboxylic acid
CID 132842983
2-[(3-fluoro-4-phenoxyphenyl)hydrazinylidene]propanedinitrile
CID 166903327
4-[5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 71617223
2-fluoro-5-(2-methoxyanilino)benzoic acid
CID 82537069
N-(3,4-difluorophenyl)-2-phenoxybenzamide
CID 3402318
5-(2-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 146350301

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid (CID 165179987) is 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Nc3ccc(Oc4ccccc4)c(F)c3)ccc(F)c2[nH]1.
What is the InChIKey of 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid?
The InChIKey is KUGOJKPMJPFKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3/c22-15-7-8-17(14-11-18(21(26)27)25-20(14)15)24-12-6-9-19(16(23)10-12)28-13-4-2-1-3-5-13/h1-11,24-25H,(H,26,27).
What are the key properties of 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid?
7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 165179987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).