methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

C17H16ClNO6S2 — CID 55589959

IUPACmethyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16ClNO6S2/c1-25-17(20)12-3-6-15-11(9-12)7-8-19(15)27(23,24)16-10-13(26(2,21)22)4-5-14(16)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDGEYKIXAFPQBOQ-UHFFFAOYSA-N
MW429.90 g/mol
LogP2.28
Rot. Bonds4

About methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55589959) has the molecular formula C17H16ClNO6S2 and a molecular weight of 429.90 g/mol. Its IUPAC name is methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55589959
Molecular FormulaC17H16ClNO6S2
Molecular Weight429.90 g/mol
Exact Mass429.01
IUPAC Namemethyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16ClNO6S2/c1-25-17(20)12-3-6-15-11(9-12)7-8-19(15)27(23,24)16-10-13(26(2,21)22)4-5-14(16)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDGEYKIXAFPQBOQ-UHFFFAOYSA-N
XLogP2.28
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (CID 55589959) is methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is DGEYKIXAFPQBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6S2/c1-25-17(20)12-3-6-15-11(9-12)7-8-19(15)27(23,24)16-10-13(26(2,21)22)4-5-14(16)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 429.90 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55589959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).