ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate

C23H22ClN3O2S — CID 66765203

IUPACethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C)n(-c3cn(C)nc3C)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H22ClN3O2S/c1-5-29-23(28)16-7-6-8-18(11-16)30-22-15(3)27(21-13-26(4)25-14(21)2)20-12-17(24)9-10-19(20)22/h6-13H,5H2,1-4H3
InChIKeyUCQHEZJXTSYVMB-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.96
Rot. Bonds5

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

ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate (PubChem CID 66765203) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
PubChem CID66765203
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Nameethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C)n(-c3cn(C)nc3C)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H22ClN3O2S/c1-5-29-23(28)16-7-6-8-18(11-16)30-22-15(3)27(21-13-26(4)25-14(21)2)20-12-17(24)9-10-19(20)22/h6-13H,5H2,1-4H3
InChIKeyUCQHEZJXTSYVMB-UHFFFAOYSA-N
XLogP5.96
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66764946
ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
CID 66765708
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
CID 66764944
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874696
3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
CID 66764822
ethyl 3-[1-(6-chloro-2,5-dimethyl-3-pyridinyl)indol-3-yl]sulfanylbenzoate
CID 123374467
3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
CID 56837600
6-chloro-1-(3-chlorophenyl)-2-methyl-3-phenylsulfanylindole
CID 141328481
ethyl 4-(4-chlorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037273
2-[3-[6-chloro-2-methyl-1-(5-methyl-3-pyridinyl)indol-3-yl]sulfanylphenyl]acetic acid
CID 56838461

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
The IUPAC name of ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate (CID 66765203) is ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate is CCOC(=O)c1cccc(Sc2c(C)n(-c3cn(C)nc3C)c3cc(Cl)ccc23)c1.
What is the InChIKey of ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
The InChIKey is UCQHEZJXTSYVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-5-29-23(28)16-7-6-8-18(11-16)30-22-15(3)27(21-13-26(4)25-14(21)2)20-12-17(24)9-10-19(20)22/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate has a molecular weight of 439.97 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate is sourced from PubChem (CID 66765203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).