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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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).