2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one

C44H33N7O3 — CID 159883510

IUPAC2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccncc4)c32)c(-c2ccccc2)c1C(=O)Nc1ccncc1.O=C1Cc2c(cccc2-c2ccncc2)N1
InChIInChI=1S/C31H23N5O2.C13H10N2O/c1-19-27(31(38)35-22-12-16-33-17-13-22)28(21-6-3-2-4-7-21)26(34-19)18-24-29-23(20-10-14-32-15-11-20)8-5-9-25(29)36-30(24)37;16-13-8-11-10(2-1-3-12(11)15-13)9-4-6-14-7-5-9/h2-18,34H,1H3,(H,36,37)(H,33,35,38);1-7H,8H2,(H,15,16)
InChIKeyNTVKNQZYHLITBE-UHFFFAOYSA-N
MW707.79 g/mol
LogP8.44
Rot. Bonds6

About 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one

2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one (PubChem CID 159883510) has the molecular formula C44H33N7O3 and a molecular weight of 707.79 g/mol. Its IUPAC name is 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one
PubChem CID159883510
Molecular FormulaC44H33N7O3
Molecular Weight707.79 g/mol
Exact Mass707.26
IUPAC Name2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccncc4)c32)c(-c2ccccc2)c1C(=O)Nc1ccncc1.O=C1Cc2c(cccc2-c2ccncc2)N1
InChIInChI=1S/C31H23N5O2.C13H10N2O/c1-19-27(31(38)35-22-12-16-33-17-13-22)28(21-6-3-2-4-7-21)26(34-19)18-24-29-23(20-10-14-32-15-11-20)8-5-9-25(29)36-30(24)37;16-13-8-11-10(2-1-3-12(11)15-13)9-4-6-14-7-5-9/h2-18,34H,1H3,(H,36,37)(H,33,35,38);1-7H,8H2,(H,15,16)
InChIKeyNTVKNQZYHLITBE-UHFFFAOYSA-N
XLogP8.44
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.79
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one?
The IUPAC name of 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one (CID 159883510) is 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one.
What is the SMILES notation for 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one?
The canonical SMILES for 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one is Cc1[nH]c(C=C2C(=O)Nc3cccc(-c4ccncc4)c32)c(-c2ccccc2)c1C(=O)Nc1ccncc1.O=C1Cc2c(cccc2-c2ccncc2)N1.
What is the InChIKey of 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one?
The InChIKey is NTVKNQZYHLITBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2.C13H10N2O/c1-19-27(31(38)35-22-12-16-33-17-13-22)28(21-6-3-2-4-7-21)26(34-19)18-24-29-23(20-10-14-32-15-11-20)8-5-9-25(29)36-30(24)37;16-13-8-11-10(2-1-3-12(11)15-13)9-4-6-14-7-5-9/h2-18,34H,1H3,(H,36,37)(H,33,35,38);1-7H,8H2,(H,15,16).
What are the key properties of 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one?
2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one has a molecular weight of 707.79 g/mol, XLogP of 8.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-oxo-4-pyridin-4-yl-1H-indol-3-ylidene)methyl]-4-phenyl-N-pyridin-4-yl-1H-pyrrole-3-carboxamide;4-pyridin-4-yl-1,3-dihydroindol-2-one is sourced from PubChem (CID 159883510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).