2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid

C19H16N2O2 — CID 69375742

IUPAC2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1c[nH]c2ncccc12)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H16N2O2/c22-19(23)17(14-7-6-12-3-1-4-13(12)9-14)10-15-11-21-18-16(15)5-2-8-20-18/h2,5-11H,1,3-4H2,(H,20,21)(H,22,23)
InChIKeyLPDGXPFGYQMQSH-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.68
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid

2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (PubChem CID 69375742) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
PubChem CID69375742
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1c[nH]c2ncccc12)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H16N2O2/c22-19(23)17(14-7-6-12-3-1-4-13(12)9-14)10-15-11-21-18-16(15)5-2-8-20-18/h2,5-11H,1,3-4H2,(H,20,21)(H,22,23)
InChIKeyLPDGXPFGYQMQSH-UHFFFAOYSA-N
XLogP3.68
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid (CID 69375742) is 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is O=C(O)C(=Cc1c[nH]c2ncccc12)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
The InChIKey is LPDGXPFGYQMQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-19(23)17(14-7-6-12-3-1-4-13(12)9-14)10-15-11-21-18-16(15)5-2-8-20-18/h2,5-11H,1,3-4H2,(H,20,21)(H,22,23).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid?
2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 69375742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).