3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid

C26H14ClFN2O2S — CID 170099436

IUPAC3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid
SMILESN#Cc1sccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)[nH]c2ccc(F)cc12
InChIInChI=1S/C26H14ClFN2O2S/c27-21-11-16(26(31)32)4-6-18(21)14-2-1-3-15(10-14)25-24(19-8-9-33-23(19)13-29)20-12-17(28)5-7-22(20)30-25/h1-12,30H,(H,31,32)
InChIKeyMZPHPOVKYAFGKA-UHFFFAOYSA-N
MW472.93 g/mol
LogP7.59
Rot. Bonds4

About 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid

3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid (PubChem CID 170099436) has the molecular formula C26H14ClFN2O2S and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid
PubChem CID170099436
Molecular FormulaC26H14ClFN2O2S
Molecular Weight472.93 g/mol
Exact Mass472.04
IUPAC Name3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid
SMILESN#Cc1sccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)[nH]c2ccc(F)cc12
InChIInChI=1S/C26H14ClFN2O2S/c27-21-11-16(26(31)32)4-6-18(21)14-2-1-3-15(10-14)25-24(19-8-9-33-23(19)13-29)20-12-17(28)5-7-22(20)30-25/h1-12,30H,(H,31,32)
InChIKeyMZPHPOVKYAFGKA-UHFFFAOYSA-N
XLogP7.59
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[5-(4,7-dichloro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]naphthalene-2-carboxylic acid
CID 44294024
4-[5-(4,7-dichloro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]naphthalene-1-carboxylic acid
CID 44294177
4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]naphthalene-1-carboxylic acid
CID 44294200
4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid
CID 155518891
2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid
CID 155567504
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(3-thienyl)-
CID 514260
4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709702
4-[5-(7-chloro-4-fluoro-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709783
6-[(6-chloro-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid
CID 68756213
3-Chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid
CID 153381149
5-Chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]-2-methylbenzoic acid
CID 156362265
methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoate
CID 156362285

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid (CID 170099436) is 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid is N#Cc1sccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)[nH]c2ccc(F)cc12.
What is the InChIKey of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid?
The InChIKey is MZPHPOVKYAFGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClFN2O2S/c27-21-11-16(26(31)32)4-6-18(21)14-2-1-3-15(10-14)25-24(19-8-9-33-23(19)13-29)20-12-17(28)5-7-22(20)30-25/h1-12,30H,(H,31,32).
What are the key properties of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid?
3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid has a molecular weight of 472.93 g/mol, XLogP of 7.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 170099436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).