3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid

C18H13ClFNO4S — CID 122424866

IUPAC3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)c(F)c2n1CC(=O)O
InChIInChI=1S/C18H13ClFNO4S/c1-9-17(26-11-4-2-3-10(7-11)18(24)25)12-5-6-13(19)15(20)16(12)21(9)8-14(22)23/h2-7H,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyBFZCTXUEVQDFLM-UHFFFAOYSA-N
MW393.82 g/mol
LogP4.68
Rot. Bonds5

About 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid

3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid (PubChem CID 122424866) has the molecular formula C18H13ClFNO4S and a molecular weight of 393.82 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
PubChem CID122424866
Molecular FormulaC18H13ClFNO4S
Molecular Weight393.82 g/mol
Exact Mass393.02
IUPAC Name3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
SMILESCc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)c(F)c2n1CC(=O)O
InChIInChI=1S/C18H13ClFNO4S/c1-9-17(26-11-4-2-3-10(7-11)18(24)25)12-5-6-13(19)15(20)16(12)21(9)8-14(22)23/h2-7H,8H2,1H3,(H,22,23)(H,24,25)
InChIKeyBFZCTXUEVQDFLM-UHFFFAOYSA-N
XLogP4.68
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874673
3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
CID 56837600
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
3-(2-formylphenyl)sulfanylbenzoic acid
CID 15132124
3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
CID 56838028
3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid
CID 56840212
6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
CID 141328510
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
CID 63537040

Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid (CID 122424866) is 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid is Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)c(F)c2n1CC(=O)O.
What is the InChIKey of 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
The InChIKey is BFZCTXUEVQDFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO4S/c1-9-17(26-11-4-2-3-10(7-11)18(24)25)12-5-6-13(19)15(20)16(12)21(9)8-14(22)23/h2-7H,8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid has a molecular weight of 393.82 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 122424866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).