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

C23H22ClN3O2S — CID 66764946

IUPACethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C)n(-c3cnn(CC)c3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H22ClN3O2S/c1-4-26-14-18(13-25-26)27-15(3)22(20-10-9-17(24)12-21(20)27)30-19-8-6-7-16(11-19)23(28)29-5-2/h6-14H,4-5H2,1-3H3
InChIKeyLTICLZLZFVQDLC-UHFFFAOYSA-N
MW439.97 g/mol
LogP6.14
Rot. Bonds6

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

ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate (PubChem CID 66764946) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
PubChem CID66764946
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Nameethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C)n(-c3cnn(CC)c3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H22ClN3O2S/c1-4-26-14-18(13-25-26)27-15(3)22(20-10-9-17(24)12-21(20)27)30-19-8-6-7-16(11-19)23(28)29-5-2/h6-14H,4-5H2,1-3H3
InChIKeyLTICLZLZFVQDLC-UHFFFAOYSA-N
XLogP6.14
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate 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

ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
CID 66765708
ethyl 3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66765203
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
CID 66764822
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
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
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
CID 66764944
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874656
methyl 5-[[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]methylsulfanyl]-2-fluorobenzoate
CID 123166444
6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole
CID 130458243

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
The IUPAC name of ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate (CID 66764946) is ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate is CCOC(=O)c1cccc(Sc2c(C)n(-c3cnn(CC)c3)c3cc(Cl)ccc23)c1.
What is the InChIKey of ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
The InChIKey is LTICLZLZFVQDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-4-26-14-18(13-25-26)27-15(3)22(20-10-9-17(24)12-21(20)27)30-19-8-6-7-16(11-19)23(28)29-5-2/h6-14H,4-5H2,1-3H3.
What are the key properties of ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate?
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate has a molecular weight of 439.97 g/mol, XLogP of 6.14, 6 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-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate is sourced from PubChem (CID 66764946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).