ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate

C16H17NO3 — CID 650387

IUPACethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCCC3=O
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)10-7-8-13-12(9-10)11-5-3-4-6-14(18)15(11)17-13/h7-9,17H,2-6H2,1H3
InChIKeyPZHYUMZMPMKXRM-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.25
Rot. Bonds2

About ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate

ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate (PubChem CID 650387) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate
PubChem CID650387
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCCC3=O
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)10-7-8-13-12(9-10)11-5-3-4-6-14(18)15(11)17-13/h7-9,17H,2-6H2,1H3
InChIKeyPZHYUMZMPMKXRM-UHFFFAOYSA-N
XLogP3.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate?
The IUPAC name of ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate (CID 650387) is ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate is CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCCC3=O.
What is the InChIKey of ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate?
The InChIKey is PZHYUMZMPMKXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-16(19)10-7-8-13-12(9-10)11-5-3-4-6-14(18)15(11)17-13/h7-9,17H,2-6H2,1H3.
What are the key properties of ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate?
ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-7,8,9,10-tetrahydro-5H-cyclohepta[b]indole-2-carboxylate is sourced from PubChem (CID 650387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).