ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate

C19H24N2O2 — CID 175529774

IUPACethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate
SMILESCCCCCC(C(=O)OCC)n1ccc2cc(C#N)c(C)cc21
InChIInChI=1S/C19H24N2O2/c1-4-6-7-8-17(19(22)23-5-2)21-10-9-15-12-16(13-20)14(3)11-18(15)21/h9-12,17H,4-8H2,1-3H3
InChIKeyQWWNDADVBVRBNE-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.51
Rot. Bonds7

About ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate

ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate (PubChem CID 175529774) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate
PubChem CID175529774
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate
SMILESCCCCCC(C(=O)OCC)n1ccc2cc(C#N)c(C)cc21
InChIInChI=1S/C19H24N2O2/c1-4-6-7-8-17(19(22)23-5-2)21-10-9-15-12-16(13-20)14(3)11-18(15)21/h9-12,17H,4-8H2,1-3H3
InChIKeyQWWNDADVBVRBNE-UHFFFAOYSA-N
XLogP4.51
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-phenylmethoxyindol-1-yl)hexanoate
CID 66821164
ethyl 2-(5,6-difluoroindol-1-yl)-2-hydroxyacetate
CID 138975833
ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate
CID 134861121
ethyl 2-(aziridin-1-yl)octadecanoate
CID 21446509
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117341793
ethyl 7-(3-bromo-5-cyano-6-methylindol-1-yl)heptanoate
CID 175529854
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile
CID 170965731
2-methylpropyl 2-(5-propan-2-ylindol-1-yl)butanoate
CID 110831037
2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate?
The IUPAC name of ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate (CID 175529774) is ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate.
What is the SMILES notation for ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate?
The canonical SMILES for ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate is CCCCCC(C(=O)OCC)n1ccc2cc(C#N)c(C)cc21.
What is the InChIKey of ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate?
The InChIKey is QWWNDADVBVRBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-4-6-7-8-17(19(22)23-5-2)21-10-9-15-12-16(13-20)14(3)11-18(15)21/h9-12,17H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate?
ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate has a molecular weight of 312.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-6-methylindol-1-yl)heptanoate is sourced from PubChem (CID 175529774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).