ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate

C23H23NO4S — CID 102106611

IUPACethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
SMILESCCOC(=O)C1=Cc2c(n(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)CCC1
InChIInChI=1S/C23H23NO4S/c1-3-28-23(25)17-7-6-10-22-20(15-17)19-8-4-5-9-21(19)24(22)29(26,27)18-13-11-16(2)12-14-18/h4-5,8-9,11-15H,3,6-7,10H2,1-2H3
InChIKeyKZWJZMHQFSTVOZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.47
Rot. Bonds4

About ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate

ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate (PubChem CID 102106611) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
PubChem CID102106611
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Nameethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
SMILESCCOC(=O)C1=Cc2c(n(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)CCC1
InChIInChI=1S/C23H23NO4S/c1-3-28-23(25)17-7-6-10-22-20(15-17)19-8-4-5-9-21(19)24(22)29(26,27)18-13-11-16(2)12-14-18/h4-5,8-9,11-15H,3,6-7,10H2,1-2H3
InChIKeyKZWJZMHQFSTVOZ-UHFFFAOYSA-N
XLogP4.47
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride
CID 134834917
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate
CID 134907002
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
(2S)-2-(furan-2-yl)-9-(4-methylphenyl)sulfonyl-1,2-dihydrocarbazole-3-carbaldehyde
CID 132546748
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate (CID 102106611) is ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate is CCOC(=O)C1=Cc2c(n(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)CCC1.
What is the InChIKey of ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate?
The InChIKey is KZWJZMHQFSTVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-28-23(25)17-7-6-10-22-20(15-17)19-8-4-5-9-21(19)24(22)29(26,27)18-13-11-16(2)12-14-18/h4-5,8-9,11-15H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate?
ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate is sourced from PubChem (CID 102106611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).