ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate

C18H19NO4S — CID 153082578

IUPACethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1S(=O)(=O)C1=CC(C)CC=C1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-12-14-8-4-5-10-16(14)19(17)24(21,22)15-9-6-7-13(2)11-15/h4-6,8-13H,3,7H2,1-2H3
InChIKeyVNOJTILAFJRVGM-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.48
Rot. Bonds4

About ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate

ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate (PubChem CID 153082578) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate
PubChem CID153082578
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1S(=O)(=O)C1=CC(C)CC=C1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-12-14-8-4-5-10-16(14)19(17)24(21,22)15-9-6-7-13(2)11-15/h4-6,8-13H,3,7H2,1-2H3
InChIKeyVNOJTILAFJRVGM-UHFFFAOYSA-N
XLogP3.48
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
methyl 1-methylsulfonylindole-2-carboxylate
CID 1487719
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate
CID 178096391
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
CID 18362058
ethyl 1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]methyl]indole-2-carboxylate
CID 70241933
ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
CID 119084453
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate?
The IUPAC name of ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate (CID 153082578) is ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate?
The canonical SMILES for ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1S(=O)(=O)C1=CC(C)CC=C1.
What is the InChIKey of ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate?
The InChIKey is VNOJTILAFJRVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-23-18(20)17-12-14-8-4-5-10-16(14)19(17)24(21,22)15-9-6-7-13(2)11-15/h4-6,8-13H,3,7H2,1-2H3.
What are the key properties of ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate?
ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate is sourced from PubChem (CID 153082578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).