3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid

C21H18ClN3O2S — CID 66765613

IUPAC3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
SMILESCc1nn(C)cc1-n1c(C)c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H18ClN3O2S/c1-12-19(11-24(3)23-12)25-13(2)20(17-8-7-15(22)10-18(17)25)28-16-6-4-5-14(9-16)21(26)27/h4-11H,1-3H3,(H,26,27)
InChIKeyIJXGCMMNJPKEMO-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.48
Rot. Bonds4

About 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid

3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid (PubChem CID 66765613) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
PubChem CID66765613
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
SMILESCc1nn(C)cc1-n1c(C)c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H18ClN3O2S/c1-12-19(11-24(3)23-12)25-13(2)20(17-8-7-15(22)10-18(17)25)28-16-6-4-5-14(9-16)21(26)27/h4-11H,1-3H3,(H,26,27)
InChIKeyIJXGCMMNJPKEMO-UHFFFAOYSA-N
XLogP5.48
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66765203
3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
CID 66764822
3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
CID 56838028
3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874696
3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
CID 56837600
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
CID 66764944
3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874630
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66764946
6-chloro-1-(3-chlorophenyl)-2-methyl-3-phenylsulfanylindole
CID 141328481
3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874656
ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
CID 66765708

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid (CID 66765613) is 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid is Cc1nn(C)cc1-n1c(C)c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc21.
What is the InChIKey of 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid?
The InChIKey is IJXGCMMNJPKEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-12-19(11-24(3)23-12)25-13(2)20(17-8-7-15(22)10-18(17)25)28-16-6-4-5-14(9-16)21(26)27/h4-11H,1-3H3,(H,26,27).
What are the key properties of 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid?
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid has a molecular weight of 411.91 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 66765613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).