4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate

C29H34N2O3-2 — CID 59871128

About 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate

4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate (PubChem CID 59871128) has the molecular formula C29H34N2O3-2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate.

Molecular Properties

• Compound Name: 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate
• PubChem CID: 59871128
• Molecular Formula: C29H34N2O3-2
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate
• SMILES: CN1C(=CC2C(=O)C([O-])C(CC3N(C)c4ccccc4C3(C)C)C2[O-])C(C)(C)c2ccccc21
• InChI: InChI=1S/C29H34N2O3/c1-28(2)19-11-7-9-13-21(19)30(5)23(28)15-17-25(32)18(27(34)26(17)33)16-24-29(3,4)20-12-8-10-14-22(20)31(24)6/h7-15,17-18,24-25,27H,16H2,1-6H3/q-2
• InChIKey: HHYJMJOQDWRZKD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate?

The IUPAC name of 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate (CID 59871128) is 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate.

What is the SMILES notation for 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate?

The canonical SMILES for 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate is CN1C(=CC2C(=O)C([O-])C(CC3N(C)c4ccccc4C3(C)C)C2[O-])C(C)(C)c2ccccc21.

What is the InChIKey of 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate?

The InChIKey is HHYJMJOQDWRZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-28(2)19-11-7-9-13-21(19)30(5)23(28)15-17-25(32)18(27(34)26(17)33)16-24-29(3,4)20-12-8-10-14-22(20)31(24)6/h7-15,17-18,24-25,27H,16H2,1-6H3/q-2.

What are the key properties of 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate?

4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate has a molecular weight of 458.60 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-5-[(1,3,3-trimethylindol-2-ylidene)methyl]-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]cyclopentane-1,3-diolate is sourced from PubChem (CID 59871128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).