[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate

C17H15ClN2O2S — CID 69285765

IUPAC[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
SMILESCC(=O)On1c(C)c(Sc2ccc(Cl)cc2)c2c(N)cccc21
InChIInChI=1S/C17H15ClN2O2S/c1-10-17(23-13-8-6-12(18)7-9-13)16-14(19)4-3-5-15(16)20(10)22-11(2)21/h3-9H,19H2,1-2H3
InChIKeyBTRBYNDYAVMBRF-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.31
Rot. Bonds3

About [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate

[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate (PubChem CID 69285765) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate.

Molecular Properties

Compound Name[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
PubChem CID69285765
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
SMILESCC(=O)On1c(C)c(Sc2ccc(Cl)cc2)c2c(N)cccc21
InChIInChI=1S/C17H15ClN2O2S/c1-10-17(23-13-8-6-12(18)7-9-13)16-14(19)4-3-5-15(16)20(10)22-11(2)21/h3-9H,19H2,1-2H3
InChIKeyBTRBYNDYAVMBRF-UHFFFAOYSA-N
XLogP4.31
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
tert-butyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrimidin-5-ylindol-1-yl]acetate
CID 91432419
ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
CID 141261636
2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 141369830
2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 11573514
3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875813
ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate
CID 161232032
(4-chlorophenyl)-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
CID 723037
(4-chlorophenyl)sulfanyl acetate
CID 139466888
1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 82177453
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
CID 118406601

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate?
The IUPAC name of [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate (CID 69285765) is [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate.
What is the SMILES notation for [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate?
The canonical SMILES for [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate is CC(=O)On1c(C)c(Sc2ccc(Cl)cc2)c2c(N)cccc21.
What is the InChIKey of [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate?
The InChIKey is BTRBYNDYAVMBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-10-17(23-13-8-6-12(18)7-9-13)16-14(19)4-3-5-15(16)20(10)22-11(2)21/h3-9H,19H2,1-2H3.
What are the key properties of [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate?
[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate has a molecular weight of 346.84 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate is sourced from PubChem (CID 69285765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).