ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

C26H27N3O2 — CID 148546269

IUPACethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(CC)cc(CC)nc2n1C1CCc2ccccc21
InChIInChI=1S/C26H27N3O2/c1-4-17-15-19(5-2)28-26-25(17)21(16-27)23(13-14-24(30)31-6-3)29(26)22-12-11-18-9-7-8-10-20(18)22/h7-10,13-15,22H,4-6,11-12H2,1-3H3/b14-13+
InChIKeyKCJDUPGDKVBODQ-BUHFOSPRSA-N
MW413.52 g/mol
LogP5.14
Rot. Bonds6

About ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (PubChem CID 148546269) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
PubChem CID148546269
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Nameethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(CC)cc(CC)nc2n1C1CCc2ccccc21
InChIInChI=1S/C26H27N3O2/c1-4-17-15-19(5-2)28-26-25(17)21(16-27)23(13-14-24(30)31-6-3)29(26)22-12-11-18-9-7-8-10-20(18)22/h7-10,13-15,22H,4-6,11-12H2,1-3H3/b14-13+
InChIKeyKCJDUPGDKVBODQ-BUHFOSPRSA-N
XLogP5.14
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (CID 148546269) is ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C#N)c2c(CC)cc(CC)nc2n1C1CCc2ccccc21.
What is the InChIKey of ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The InChIKey is KCJDUPGDKVBODQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-4-17-15-19(5-2)28-26-25(17)21(16-27)23(13-14-24(30)31-6-3)29(26)22-12-11-18-9-7-8-10-20(18)22/h7-10,13-15,22H,4-6,11-12H2,1-3H3/b14-13+.
What are the key properties of ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate has a molecular weight of 413.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 148546269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).