3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid

C19H15ClN4O2S — CID 118874696

IUPAC3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCn1cc(-n2c(N)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C19H15ClN4O2S/c1-23-10-13(9-22-23)24-16-8-12(20)5-6-15(16)17(18(24)21)27-14-4-2-3-11(7-14)19(25)26/h2-10H,21H2,1H3,(H,25,26)
InChIKeyUMDIIVJJLIVCDW-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.45
Rot. Bonds4

About 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid

3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (PubChem CID 118874696) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
PubChem CID118874696
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCn1cc(-n2c(N)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C19H15ClN4O2S/c1-23-10-13(9-22-23)24-16-8-12(20)5-6-15(16)17(18(24)21)27-14-4-2-3-11(7-14)19(25)26/h2-10H,21H2,1H3,(H,25,26)
InChIKeyUMDIIVJJLIVCDW-UHFFFAOYSA-N
XLogP4.45
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874656
3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874630
3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
CID 66764822
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
CID 56838028
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66764946
3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874673
6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874704
6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874639
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66765203
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
CID 66764944

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (CID 118874696) is 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is Cn1cc(-n2c(N)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The InChIKey is UMDIIVJJLIVCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-23-10-13(9-22-23)24-16-8-12(20)5-6-15(16)17(18(24)21)27-14-4-2-3-11(7-14)19(25)26/h2-10H,21H2,1H3,(H,25,26).
What are the key properties of 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid has a molecular weight of 398.88 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 118874696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).