methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate

C22H23NO5S — CID 141436440

IUPACmethyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(S(=O)(=O)[C@@]3(C)C=CC(C4CCC(=O)C4)=CC3)c12
InChIInChI=1S/C22H23NO5S/c1-22(11-8-15(9-12-22)17-6-7-18(24)14-17)29(26,27)23-13-10-16-4-3-5-19(20(16)23)21(25)28-2/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3/t17?,22-/m0/s1
InChIKeySKTOJTYWHMEETE-UGNFMNBCSA-N
MW413.50 g/mol
LogP3.62
Rot. Bonds4

About methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate

methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate (PubChem CID 141436440) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
PubChem CID141436440
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
SMILESCOC(=O)c1cccc2ccn(S(=O)(=O)[C@@]3(C)C=CC(C4CCC(=O)C4)=CC3)c12
InChIInChI=1S/C22H23NO5S/c1-22(11-8-15(9-12-22)17-6-7-18(24)14-17)29(26,27)23-13-10-16-4-3-5-19(20(16)23)21(25)28-2/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3/t17?,22-/m0/s1
InChIKeySKTOJTYWHMEETE-UGNFMNBCSA-N
XLogP3.62
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[(1R,3S)-3-hydroxycyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate
CID 141436367
cyclopentanone;methyl 1-iodosulfanylindole-7-carboxylate
CID 144767676
methyl 1-formylindole-7-carboxylate
CID 139994209
1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole
CID 141439634
methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141436460
7-bromo-1-(4-iodo-1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141393321
methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
7-bromo-1-[4-(2-bromoethynyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonylindole
CID 141393380
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715
methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate
CID 143813730
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
The IUPAC name of methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate (CID 141436440) is methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate.
What is the SMILES notation for methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
The canonical SMILES for methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate is COC(=O)c1cccc2ccn(S(=O)(=O)[C@@]3(C)C=CC(C4CCC(=O)C4)=CC3)c12.
What is the InChIKey of methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
The InChIKey is SKTOJTYWHMEETE-UGNFMNBCSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-22(11-8-15(9-12-22)17-6-7-18(24)14-17)29(26,27)23-13-10-16-4-3-5-19(20(16)23)21(25)28-2/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3/t17?,22-/m0/s1.
What are the key properties of methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate?
methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R)-1-methyl-4-(3-oxocyclopentyl)cyclohexa-2,4-dien-1-yl]sulfonylindole-7-carboxylate is sourced from PubChem (CID 141436440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).