ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate

C19H22N2O3 — CID 69497456

IUPACethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCC/C(=C\N(C)C)C3=O
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)12-8-9-16-15(10-12)14-7-5-6-13(11-21(2)3)18(22)17(14)20-16/h8-11,20H,4-7H2,1-3H3/b13-11+
InChIKeyVOPCLGPVBUDCQZ-ACCUITESSA-N
MW326.40 g/mol
LogP3.31
Rot. Bonds3

About ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate

ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate (PubChem CID 69497456) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate
PubChem CID69497456
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCC/C(=C\N(C)C)C3=O
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)12-8-9-16-15(10-12)14-7-5-6-13(11-21(2)3)18(22)17(14)20-16/h8-11,20H,4-7H2,1-3H3/b13-11+
InChIKeyVOPCLGPVBUDCQZ-ACCUITESSA-N
XLogP3.31
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate?
The IUPAC name of ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate (CID 69497456) is ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate.
What is the SMILES notation for ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate?
The canonical SMILES for ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate is CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC/C(=C\N(C)C)C3=O.
What is the InChIKey of ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate?
The InChIKey is VOPCLGPVBUDCQZ-ACCUITESSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-24-19(23)12-8-9-16-15(10-12)14-7-5-6-13(11-21(2)3)18(22)17(14)20-16/h8-11,20H,4-7H2,1-3H3/b13-11+.
What are the key properties of ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate?
ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E)-7-(dimethylaminomethylidene)-6-oxo-5,8,9,10-tetrahydrocyclohepta[b]indole-2-carboxylate is sourced from PubChem (CID 69497456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).