3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid

C27H26N2O4 — CID 5329171

IUPAC3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1
InChIInChI=1S/C27H26N2O4/c1-33-18-9-6-16(7-10-18)17-8-11-21-22(27(32)29-24(21)14-17)15-25-20(12-13-26(30)31)19-4-2-3-5-23(19)28-25/h6-11,14-15,28H,2-5,12-13H2,1H3,(H,29,32)(H,30,31)/b22-15-
InChIKeyIEDHIXOGGAHSLI-JCMHNJIXSA-N
MW442.52 g/mol
LogP5.08
Rot. Bonds6

About 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid

3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (PubChem CID 5329171) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
PubChem CID5329171
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1
InChIInChI=1S/C27H26N2O4/c1-33-18-9-6-16(7-10-18)17-8-11-21-22(27(32)29-24(21)14-17)15-25-20(12-13-26(30)31)19-4-2-3-5-23(19)28-25/h6-11,14-15,28H,2-5,12-13H2,1H3,(H,29,32)(H,30,31)/b22-15-
InChIKeyIEDHIXOGGAHSLI-JCMHNJIXSA-N
XLogP5.08
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid with MolForge

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Related Compounds

NP603
CID 23625758
3-Substituted indolin-2-one 9c
CID 5329136
3-Substituted indolin-2-one 9d
CID 5329137
3-Substituted indolin-2-one 11d
CID 5329141
3-Substituted indolin-2-one 11f
CID 5329143
3-Substituted indolin-2-one 11g
CID 5329144
3-Substituted indolin-2-one 11h
CID 5329145
3-Substituted indolin-2-one 16e
CID 5329149
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
3-Substituted indolin-2-one 16g
CID 5329151
3-Substituted indolin-2-one 16h
CID 5329152
3-Substituted indolin-2-one 16i
CID 5329153

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (CID 5329171) is 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1.
What is the InChIKey of 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
The InChIKey is IEDHIXOGGAHSLI-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-33-18-9-6-16(7-10-18)17-8-11-21-22(27(32)29-24(21)14-17)15-25-20(12-13-26(30)31)19-4-2-3-5-23(19)28-25/h6-11,14-15,28H,2-5,12-13H2,1H3,(H,29,32)(H,30,31)/b22-15-.
What are the key properties of 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?
3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 5329171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).