3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

C24H16N4O3 — CID 23646844

IUPAC3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCOc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3nc(C#N)ccc23)ccc1O
InChIInChI=1S/C24H16N4O3/c1-31-22-10-14(3-7-21(22)29)13-2-5-18-19(24(30)28-20(18)9-13)8-15-12-26-23-17(15)6-4-16(11-25)27-23/h2-10,12,29H,1H3,(H,26,27)(H,28,30)/b19-8-
InChIKeyTWOZKVSBPIYOGM-UWVJOHFNSA-N
MW408.42 g/mol
LogP4.31
Rot. Bonds3

About 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 23646844) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID23646844
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCOc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3nc(C#N)ccc23)ccc1O
InChIInChI=1S/C24H16N4O3/c1-31-22-10-14(3-7-21(22)29)13-2-5-18-19(24(30)28-20(18)9-13)8-15-12-26-23-17(15)6-4-16(11-25)27-23/h2-10,12,29H,1H3,(H,26,27)(H,28,30)/b19-8-
InChIKeyTWOZKVSBPIYOGM-UWVJOHFNSA-N
XLogP4.31
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 23646844) is 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3nc(C#N)ccc23)ccc1O.
What is the InChIKey of 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is TWOZKVSBPIYOGM-UWVJOHFNSA-N. The full InChI is InChI=1S/C24H16N4O3/c1-31-22-10-14(3-7-21(22)29)13-2-5-18-19(24(30)28-20(18)9-13)8-15-12-26-23-17(15)6-4-16(11-25)27-23/h2-10,12,29H,1H3,(H,26,27)(H,28,30)/b19-8-.
What are the key properties of 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 408.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 23646844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).