ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate

C16H19NO3S — CID 774561

IUPACethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate
SMILESCCOC(=O)C1=C(SCC)c2cc3c(n2C1=O)CCCC3
InChIInChI=1S/C16H19NO3S/c1-3-20-16(19)13-14(21-4-2)12-9-10-7-5-6-8-11(10)17(12)15(13)18/h9H,3-8H2,1-2H3
InChIKeyCPSOMWZCOOZHJZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.05
Rot. Bonds4

About ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate

ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate (PubChem CID 774561) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate
PubChem CID774561
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nameethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate
SMILESCCOC(=O)C1=C(SCC)c2cc3c(n2C1=O)CCCC3
InChIInChI=1S/C16H19NO3S/c1-3-20-16(19)13-14(21-4-2)12-9-10-7-5-6-8-11(10)17(12)15(13)18/h9H,3-8H2,1-2H3
InChIKeyCPSOMWZCOOZHJZ-UHFFFAOYSA-N
XLogP3.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
The IUPAC name of ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate (CID 774561) is ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
The canonical SMILES for ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate is CCOC(=O)C1=C(SCC)c2cc3c(n2C1=O)CCCC3.
What is the InChIKey of ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
The InChIKey is CPSOMWZCOOZHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-20-16(19)13-14(21-4-2)12-9-10-7-5-6-8-11(10)17(12)15(13)18/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate?
ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanyl-1-oxo-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 774561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).