ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate

C20H25ClN2O4S2 — CID 143971602

IUPACethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)Cl)cc2)c2c1CCC(C)(N)C2
InChIInChI=1S/C20H25ClN2O4S2/c1-4-27-18(24)12-23-13(2)19(16-11-20(3,22)10-9-17(16)23)28-14-5-7-15(8-6-14)29(21,25)26/h5-8H,4,9-12,22H2,1-3H3
InChIKeyAGVRZDFLXRAZAE-UHFFFAOYSA-N
MW457.02 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate

ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate (PubChem CID 143971602) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate
PubChem CID143971602
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC Nameethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)Cl)cc2)c2c1CCC(C)(N)C2
InChIInChI=1S/C20H25ClN2O4S2/c1-4-27-18(24)12-23-13(2)19(16-11-20(3,22)10-9-17(16)23)28-14-5-7-15(8-6-14)29(21,25)26/h5-8H,4,9-12,22H2,1-3H3
InChIKeyAGVRZDFLXRAZAE-UHFFFAOYSA-N
XLogP3.64
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate (CID 143971602) is ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Sc2ccc(S(=O)(=O)Cl)cc2)c2c1CCC(C)(N)C2.
What is the InChIKey of ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
The InChIKey is AGVRZDFLXRAZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-4-27-18(24)12-23-13(2)19(16-11-20(3,22)10-9-17(16)23)28-14-5-7-15(8-6-14)29(21,25)26/h5-8H,4,9-12,22H2,1-3H3.
What are the key properties of ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate?
ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate has a molecular weight of 457.02 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-amino-3-(4-chlorosulfonylphenyl)sulfanyl-2,5-dimethyl-6,7-dihydro-4H-indol-1-yl]acetate is sourced from PubChem (CID 143971602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).