(3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one

C16H11N3O — CID 67591615

IUPAC(3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c[nH]c2cccnc12
InChIInChI=1S/C16H11N3O/c20-16-12(11-4-1-2-5-13(11)19-16)8-10-9-18-14-6-3-7-17-15(10)14/h1-9,18H,(H,19,20)/b12-8+
InChIKeyGDPMLGVDIZTPFH-XYOKQWHBSA-N
MW261.28 g/mol
LogP3.06
Rot. Bonds1

About (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one

(3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one (PubChem CID 67591615) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one
PubChem CID67591615
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name(3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c[nH]c2cccnc12
InChIInChI=1S/C16H11N3O/c20-16-12(11-4-1-2-5-13(11)19-16)8-10-9-18-14-6-3-7-17-15(10)14/h1-9,18H,(H,19,20)/b12-8+
InChIKeyGDPMLGVDIZTPFH-XYOKQWHBSA-N
XLogP3.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one (CID 67591615) is (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1c[nH]c2cccnc12.
What is the InChIKey of (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
The InChIKey is GDPMLGVDIZTPFH-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11N3O/c20-16-12(11-4-1-2-5-13(11)19-16)8-10-9-18-14-6-3-7-17-15(10)14/h1-9,18H,(H,19,20)/b12-8+.
What are the key properties of (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
(3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one has a molecular weight of 261.28 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 67591615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).