(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C24H18N2O3 — CID 19088602

IUPAC(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1ccc3cccnc31)c1ccccc1CO2
InChIInChI=1S/C24H18N2O3/c27-24(28)17-7-8-22-21(14-17)20(19-6-2-1-4-18(19)15-29-22)10-13-26-12-9-16-5-3-11-25-23(16)26/h1-12,14H,13,15H2,(H,27,28)/b20-10+
InChIKeyGVMISDMQTRLHCC-KEBDBYFISA-N
MW382.42 g/mol
LogP4.76
Rot. Bonds3

About (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 19088602) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID19088602
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1ccc3cccnc31)c1ccccc1CO2
InChIInChI=1S/C24H18N2O3/c27-24(28)17-7-8-22-21(14-17)20(19-6-2-1-4-18(19)15-29-22)10-13-26-12-9-16-5-3-11-25-23(16)26/h1-12,14H,13,15H2,(H,27,28)/b20-10+
InChIKeyGVMISDMQTRLHCC-KEBDBYFISA-N
XLogP4.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid 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 (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 19088602) is (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1ccc3cccnc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is GVMISDMQTRLHCC-KEBDBYFISA-N. The full InChI is InChI=1S/C24H18N2O3/c27-24(28)17-7-8-22-21(14-17)20(19-6-2-1-4-18(19)15-29-22)10-13-26-12-9-16-5-3-11-25-23(16)26/h1-12,14H,13,15H2,(H,27,28)/b20-10+.
What are the key properties of (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 19088602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).