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

C28H26N2O6 — CID 46847066

IUPAC3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)/C(=C/c2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1OC
InChIInChI=1S/C28H26N2O6/c1-35-24-10-7-16(13-25(24)36-2)15-6-9-20-18(12-15)19(28(34)30-20)14-22-17(8-11-26(32)33)27-21(29-22)4-3-5-23(27)31/h6-7,9-10,12-14,29H,3-5,8,11H2,1-2H3,(H,30,34)(H,32,33)/b19-14-
InChIKeyVNTHEFOEKZRFJX-RGEXLXHISA-N
MW486.52 g/mol
LogP4.73
Rot. Bonds7

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

3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 46847066) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
PubChem CID46847066
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)/C(=C/c2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1OC
InChIInChI=1S/C28H26N2O6/c1-35-24-10-7-16(13-25(24)36-2)15-6-9-20-18(12-15)19(28(34)30-20)14-22-17(8-11-26(32)33)27-21(29-22)4-3-5-23(27)31/h6-7,9-10,12-14,29H,3-5,8,11H2,1-2H3,(H,30,34)(H,32,33)/b19-14-
InChIKeyVNTHEFOEKZRFJX-RGEXLXHISA-N
XLogP4.73
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 46847066) is 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is COc1ccc(-c2ccc3c(c2)/C(=C/c2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1OC.
What is the InChIKey of 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The InChIKey is VNTHEFOEKZRFJX-RGEXLXHISA-N. The full InChI is InChI=1S/C28H26N2O6/c1-35-24-10-7-16(13-25(24)36-2)15-6-9-20-18(12-15)19(28(34)30-20)14-22-17(8-11-26(32)33)27-21(29-22)4-3-5-23(27)31/h6-7,9-10,12-14,29H,3-5,8,11H2,1-2H3,(H,30,34)(H,32,33)/b19-14-.
What are the key properties of 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 486.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 46847066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).