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

C24H23N3O2 — CID 69055758

IUPAC(E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
SMILESCCc1cc(CC)c2c(C#N)c(/C=C/C(=O)O)n(C3CCc4ccccc43)c2n1
InChIInChI=1S/C24H23N3O2/c1-3-15-13-17(4-2)26-24-23(15)19(14-25)21(11-12-22(28)29)27(24)20-10-9-16-7-5-6-8-18(16)20/h5-8,11-13,20H,3-4,9-10H2,1-2H3,(H,28,29)/b12-11+
InChIKeyFPYMJRRDFZEOMG-VAWYXSNFSA-N
MW385.47 g/mol
LogP4.67
Rot. Bonds5

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

(E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid (PubChem CID 69055758) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
PubChem CID69055758
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name(E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
SMILESCCc1cc(CC)c2c(C#N)c(/C=C/C(=O)O)n(C3CCc4ccccc43)c2n1
InChIInChI=1S/C24H23N3O2/c1-3-15-13-17(4-2)26-24-23(15)19(14-25)21(11-12-22(28)29)27(24)20-10-9-16-7-5-6-8-18(16)20/h5-8,11-13,20H,3-4,9-10H2,1-2H3,(H,28,29)/b12-11+
InChIKeyFPYMJRRDFZEOMG-VAWYXSNFSA-N
XLogP4.67
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid (CID 69055758) is (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid is CCc1cc(CC)c2c(C#N)c(/C=C/C(=O)O)n(C3CCc4ccccc43)c2n1.
What is the InChIKey of (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The InChIKey is FPYMJRRDFZEOMG-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-15-13-17(4-2)26-24-23(15)19(14-25)21(11-12-22(28)29)27(24)20-10-9-16-7-5-6-8-18(16)20/h5-8,11-13,20H,3-4,9-10H2,1-2H3,(H,28,29)/b12-11+.
What are the key properties of (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
(E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid has a molecular weight of 385.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69055758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).