methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C23H25NO4S — CID 57395483

IUPACmethyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C23H25NO4S/c1-28-23(25)17-12-13-22-20(16-17)19-10-5-6-11-21(19)24(22)14-7-15-29(26,27)18-8-3-2-4-9-18/h2-4,8-9,12-13,16H,5-7,10-11,14-15H2,1H3
InChIKeyKQQVMDYUKKKQSC-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.17
Rot. Bonds6

About methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57395483) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57395483
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namemethyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C23H25NO4S/c1-28-23(25)17-12-13-22-20(16-17)19-10-5-6-11-21(19)24(22)14-7-15-29(26,27)18-8-3-2-4-9-18/h2-4,8-9,12-13,16H,5-7,10-11,14-15H2,1H3
InChIKeyKQQVMDYUKKKQSC-UHFFFAOYSA-N
XLogP4.17
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Indocate
CID 65776
Tipindole
CID 65595
CID 2831581
CID 2831581
methyl 1-methyl-3-(phenylthio)-1H-indole-2-carboxylate
CID 20888286
4-[[2-[1-(diphenylmethyl)-5-fluoro-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11620682
4-(2-Ethyl-6-fluoro-3-{1-[3-(4-fluoro-phenylsulfanyl)-propyl]-piperidin-4-YL}-indol-1-YL)-benzoic acid ethyl ester
CID 11952525
4-[2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid
CID 11952526
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
Methyl 9-(3-morpholinosulfonylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44192213
Methyl 9-[3-(dimethylsulfamoyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44193525
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid ethyl ester
CID 44214070
Methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395481

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57395483) is methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is KQQVMDYUKKKQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-28-23(25)17-12-13-22-20(16-17)19-10-5-6-11-21(19)24(22)14-7-15-29(26,27)18-8-3-2-4-9-18/h2-4,8-9,12-13,16H,5-7,10-11,14-15H2,1H3.
What are the key properties of methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57395483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).