2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C30H31FN4O2 — CID 24742095

IUPAC2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)[nH]c2c1C(=O)N(CCN1CCCCC1)CC2
InChIInChI=1S/C30H31FN4O2/c1-19-26(32-25-11-14-35(30(37)27(19)25)16-15-34-12-3-2-4-13-34)18-23-28-22(20-7-5-8-21(31)17-20)9-6-10-24(28)33-29(23)36/h5-10,17-18,32H,2-4,11-16H2,1H3,(H,33,36)/b23-18-
InChIKeyQAFCZOLNYBRZQX-NKFKGCMQSA-N
MW498.60 g/mol
LogP5.11
Rot. Bonds5

About 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 24742095) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID24742095
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)[nH]c2c1C(=O)N(CCN1CCCCC1)CC2
InChIInChI=1S/C30H31FN4O2/c1-19-26(32-25-11-14-35(30(37)27(19)25)16-15-34-12-3-2-4-13-34)18-23-28-22(20-7-5-8-21(31)17-20)9-6-10-24(28)33-29(23)36/h5-10,17-18,32H,2-4,11-16H2,1H3,(H,33,36)/b23-18-
InChIKeyQAFCZOLNYBRZQX-NKFKGCMQSA-N
XLogP5.11
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 24742095) is 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)[nH]c2c1C(=O)N(CCN1CCCCC1)CC2.
What is the InChIKey of 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is QAFCZOLNYBRZQX-NKFKGCMQSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-19-26(32-25-11-14-35(30(37)27(19)25)16-15-34-12-3-2-4-13-34)18-23-28-22(20-7-5-8-21(31)17-20)9-6-10-24(28)33-29(23)36/h5-10,17-18,32H,2-4,11-16H2,1H3,(H,33,36)/b23-18-.
What are the key properties of 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 498.60 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 24742095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).