2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate

C19H18ClNO2S — CID 151980094

IUPAC2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate
SMILESCC(=O)OCCc1cccc(Sc2c(C)[nH]c3cc(Cl)ccc23)c1
InChIInChI=1S/C19H18ClNO2S/c1-12-19(17-7-6-15(20)11-18(17)21-12)24-16-5-3-4-14(10-16)8-9-23-13(2)22/h3-7,10-11,21H,8-9H2,1-2H3
InChIKeyUCMLFGOMYONOTQ-UHFFFAOYSA-N
MW359.88 g/mol
LogP5.39
Rot. Bonds5

About 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate

2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate (PubChem CID 151980094) has the molecular formula C19H18ClNO2S and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate
PubChem CID151980094
Molecular FormulaC19H18ClNO2S
Molecular Weight359.88 g/mol
Exact Mass359.07
IUPAC Name2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate
SMILESCC(=O)OCCc1cccc(Sc2c(C)[nH]c3cc(Cl)ccc23)c1
InChIInChI=1S/C19H18ClNO2S/c1-12-19(17-7-6-15(20)11-18(17)21-12)24-16-5-3-4-14(10-16)8-9-23-13(2)22/h3-7,10-11,21H,8-9H2,1-2H3
InChIKeyUCMLFGOMYONOTQ-UHFFFAOYSA-N
XLogP5.39
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
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2-[3-(2-bromoethyl)phenyl]ethyl acetate
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2-phenylethyl acetate
CID 7654
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3-(5-chloro-2-methylphenyl)propyl acetate
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ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
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2-(3-chloro-4-hydroxyphenyl)ethyl acetate
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2-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]acetamide
CID 90480445
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]methanone
CID 22513721

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate?
The IUPAC name of 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate (CID 151980094) is 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate.
What is the SMILES notation for 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate?
The canonical SMILES for 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate is CC(=O)OCCc1cccc(Sc2c(C)[nH]c3cc(Cl)ccc23)c1.
What is the InChIKey of 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate?
The InChIKey is UCMLFGOMYONOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2S/c1-12-19(17-7-6-15(20)11-18(17)21-12)24-16-5-3-4-14(10-16)8-9-23-13(2)22/h3-7,10-11,21H,8-9H2,1-2H3.
What are the key properties of 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate?
2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate has a molecular weight of 359.88 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethyl acetate is sourced from PubChem (CID 151980094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).