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

C27H26N2O4 — CID 5329170

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

3-[2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (PubChem CID 5329170) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
• PubChem CID: 5329170
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: 3-[2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid
• SMILES: COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
• InChI: InChI=1S/C27H26N2O4/c1-33-25-9-5-3-6-17(25)16-10-11-20-21(27(32)29-23(20)14-16)15-24-19(12-13-26(30)31)18-7-2-4-8-22(18)28-24/h3,5-6,9-11,14-15,28H,2,4,7-8,12-13H2,1H3,(H,29,32)(H,30,31)/b21-15-
• InChIKey: JROBWQZZQGDCLF-QNGOZBTKSA-N
• XLogP: 5.08
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[6-(2-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-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid (CID 5329170) is 3-[2-[(Z)-[6-(2-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-(2-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-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2.

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

The InChIKey is JROBWQZZQGDCLF-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-33-25-9-5-3-6-17(25)16-10-11-20-21(27(32)29-23(20)14-16)15-24-19(12-13-26(30)31)18-7-2-4-8-22(18)28-24/h3,5-6,9-11,14-15,28H,2,4,7-8,12-13H2,1H3,(H,29,32)(H,30,31)/b21-15-.

What are the key properties of 3-[2-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid?

3-[2-[(Z)-[6-(2-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-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 5329170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).