methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate

C23H25NO4S — CID 175810915

IUPACmethyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate
SMILESCOC(=O)c1cccc([C@@H]2CCC=C3CCN(S(=O)(=O)Cc4ccccc4)[C@H]32)c1
InChIInChI=1S/C23H25NO4S/c1-28-23(25)20-11-5-10-19(15-20)21-12-6-9-18-13-14-24(22(18)21)29(26,27)16-17-7-3-2-4-8-17/h2-5,7-11,15,21-22H,6,12-14,16H2,1H3/t21-,22+/m0/s1
InChIKeyZKUHERGAFAPMIQ-FCHUYYIVSA-N
MW411.52 g/mol
LogP3.88
Rot. Bonds5

About methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate

methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate (PubChem CID 175810915) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate
PubChem CID175810915
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namemethyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate
SMILESCOC(=O)c1cccc([C@@H]2CCC=C3CCN(S(=O)(=O)Cc4ccccc4)[C@H]32)c1
InChIInChI=1S/C23H25NO4S/c1-28-23(25)20-11-5-10-19(15-20)21-12-6-9-18-13-14-24(22(18)21)29(26,27)16-17-7-3-2-4-8-17/h2-5,7-11,15,21-22H,6,12-14,16H2,1H3/t21-,22+/m0/s1
InChIKeyZKUHERGAFAPMIQ-FCHUYYIVSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate with MolForge

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Related Compounds

methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate
CID 175319279
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate?
The IUPAC name of methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate (CID 175810915) is methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate.
What is the SMILES notation for methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate?
The canonical SMILES for methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate is COC(=O)c1cccc([C@@H]2CCC=C3CCN(S(=O)(=O)Cc4ccccc4)[C@H]32)c1.
What is the InChIKey of methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate?
The InChIKey is ZKUHERGAFAPMIQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-28-23(25)20-11-5-10-19(15-20)21-12-6-9-18-13-14-24(22(18)21)29(26,27)16-17-7-3-2-4-8-17/h2-5,7-11,15,21-22H,6,12-14,16H2,1H3/t21-,22+/m0/s1.
What are the key properties of methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate?
methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate has a molecular weight of 411.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7S,7aS)-1-benzylsulfonyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoate is sourced from PubChem (CID 175810915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).