[(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate

C15H17NO4S — CID 97000390

IUPAC[(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate
SMILESCS(=O)(=O)[C@H]1CC[C@H](OC(=O)c2cccc3cc[nH]c23)C1
InChIInChI=1S/C15H17NO4S/c1-21(18,19)12-6-5-11(9-12)20-15(17)13-4-2-3-10-7-8-16-14(10)13/h2-4,7-8,11-12,16H,5-6,9H2,1H3/t11-,12-/m0/s1
InChIKeyKPDWMXDRMDSCQX-RYUDHWBXSA-N
MW307.37 g/mol
LogP2.29
Rot. Bonds3

About [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate

[(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate (PubChem CID 97000390) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate
PubChem CID97000390
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name[(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate
SMILESCS(=O)(=O)[C@H]1CC[C@H](OC(=O)c2cccc3cc[nH]c23)C1
InChIInChI=1S/C15H17NO4S/c1-21(18,19)12-6-5-11(9-12)20-15(17)13-4-2-3-10-7-8-16-14(10)13/h2-4,7-8,11-12,16H,5-6,9H2,1H3/t11-,12-/m0/s1
InChIKeyKPDWMXDRMDSCQX-RYUDHWBXSA-N
XLogP2.29
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl indole-3-carboxylate
CID 589098
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Ethyl Indole-3-carboxylate
CID 247965
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
Methyl indole-7-carboxylate
CID 676694
Methyl 5-methyl-1H-indole-3-carboxylate
CID 2759866
methyl 3-[(diethylamino)methyl]-1H-indole-7-carboxylate
CID 818345
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2-methylpropylsulfonyl)indole-3-carboxylate
CID 118436357
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-propan-2-ylsulfonylindole-3-carboxylate
CID 118436504
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-ethylsulfonylindole-3-carboxylate
CID 118436644
Methyl 3-formyl-1H-indole-7-carboxylate
CID 762965
1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-, 1-methylethyl ester
CID 10914874

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate?
The IUPAC name of [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate (CID 97000390) is [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate.
What is the SMILES notation for [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate?
The canonical SMILES for [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate is CS(=O)(=O)[C@H]1CC[C@H](OC(=O)c2cccc3cc[nH]c23)C1.
What is the InChIKey of [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate?
The InChIKey is KPDWMXDRMDSCQX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-21(18,19)12-6-5-11(9-12)20-15(17)13-4-2-3-10-7-8-16-14(10)13/h2-4,7-8,11-12,16H,5-6,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate?
[(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methylsulfonylcyclopentyl] 1H-indole-7-carboxylate is sourced from PubChem (CID 97000390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).