benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate

C17H16ClNO4S — CID 130309981

IUPACbenzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc2c(c(S(=O)(=O)Cl)c1)N(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C17H16ClNO4S/c1-12-9-14-7-8-19(16(14)15(10-12)24(18,21)22)17(20)23-11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyKEDREQGSKQWOIV-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.62
Rot. Bonds3

About benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate

benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 130309981) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID130309981
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Namebenzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc2c(c(S(=O)(=O)Cl)c1)N(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C17H16ClNO4S/c1-12-9-14-7-8-19(16(14)15(10-12)24(18,21)22)17(20)23-11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyKEDREQGSKQWOIV-UHFFFAOYSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate
CID 102524464
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 2,4-dioxopyrrolidine-1-carboxylate
CID 10847223
benzyl 11-methyl-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
CID 12051610
benzyl 4-(4-ethoxycarbonylpiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 175962179

Frequently Asked Questions

What is the IUPAC name of benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate (CID 130309981) is benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate is Cc1cc2c(c(S(=O)(=O)Cl)c1)N(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is KEDREQGSKQWOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-12-9-14-7-8-19(16(14)15(10-12)24(18,21)22)17(20)23-11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate?
benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 365.84 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 130309981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).