1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid

C38H30N4O7 — CID 158046296

IUPAC1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid
SMILESCn1cc(C(=O)C(=O)O)c2ccccc21.Cn1cc(C(C(=O)O)=C2C(=O)Nc3ccccc32)c2ccccc21.O=C1Cc2ccccc2N1
InChIInChI=1S/C19H14N2O3.C11H9NO3.C8H7NO/c1-21-10-13(11-6-3-5-9-15(11)21)17(19(23)24)16-12-7-2-4-8-14(12)20-18(16)22;1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12;10-8-5-6-3-1-2-4-7(6)9-8/h2-10H,1H3,(H,20,22)(H,23,24);2-6H,1H3,(H,14,15);1-4H,5H2,(H,9,10)
InChIKeyFIYKUHVTNIVDID-UHFFFAOYSA-N
MW654.68 g/mol
LogP5.75
Rot. Bonds4

About 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid

1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid (PubChem CID 158046296) has the molecular formula C38H30N4O7 and a molecular weight of 654.68 g/mol. Its IUPAC name is 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid.

Molecular Properties

Compound Name1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid
PubChem CID158046296
Molecular FormulaC38H30N4O7
Molecular Weight654.68 g/mol
Exact Mass654.21
IUPAC Name1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid
SMILESCn1cc(C(=O)C(=O)O)c2ccccc21.Cn1cc(C(C(=O)O)=C2C(=O)Nc3ccccc32)c2ccccc21.O=C1Cc2ccccc2N1
InChIInChI=1S/C19H14N2O3.C11H9NO3.C8H7NO/c1-21-10-13(11-6-3-5-9-15(11)21)17(19(23)24)16-12-7-2-4-8-14(12)20-18(16)22;1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12;10-8-5-6-3-1-2-4-7(6)9-8/h2-10H,1H3,(H,20,22)(H,23,24);2-6H,1H3,(H,14,15);1-4H,5H2,(H,9,10)
InChIKeyFIYKUHVTNIVDID-UHFFFAOYSA-N
XLogP5.75
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 146000259
4-{2-[3-(4-carboxyphenylcarbamoyl)-1-methyl-1H-2-indolyldisulfanyl]-1-methyl-1H-3-indolylcarboxamido}benzoic acid H2O
CID 10009462
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 5327680
3-hydroxy-1-[3-[3-hydroxy-3-(1H-indol-3-yl)-2-oxoindol-1-yl]propyl]-3-(1H-indol-3-yl)indol-2-one
CID 168272565
3-hydroxy-1-[5-[3-hydroxy-3-(1H-indol-3-yl)-2-oxoindol-1-yl]pentyl]-3-(1H-indol-3-yl)indol-2-one
CID 168296995
2-[(1-Benzylindole-3-carbonyl)amino]benzoic acid
CID 172719935
2-[(1-Benzoylindole-3-carbonyl)amino]benzoic acid
CID 172735825
5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid
CID 71513780

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid?
The IUPAC name of 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid (CID 158046296) is 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid.
What is the SMILES notation for 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid?
The canonical SMILES for 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid is Cn1cc(C(=O)C(=O)O)c2ccccc21.Cn1cc(C(C(=O)O)=C2C(=O)Nc3ccccc32)c2ccccc21.O=C1Cc2ccccc2N1.
What is the InChIKey of 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid?
The InChIKey is FIYKUHVTNIVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3.C11H9NO3.C8H7NO/c1-21-10-13(11-6-3-5-9-15(11)21)17(19(23)24)16-12-7-2-4-8-14(12)20-18(16)22;1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12;10-8-5-6-3-1-2-4-7(6)9-8/h2-10H,1H3,(H,20,22)(H,23,24);2-6H,1H3,(H,14,15);1-4H,5H2,(H,9,10).
What are the key properties of 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid?
1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid has a molecular weight of 654.68 g/mol, XLogP of 5.75, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroindol-2-one;2-(1-methylindol-3-yl)-2-oxoacetic acid;2-(1-methylindol-3-yl)-2-(2-oxo-1H-indol-3-ylidene)acetic acid is sourced from PubChem (CID 158046296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).