[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C32H26N2O5 — CID 98409139

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 98409139) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 98409139
• Molecular Formula: C32H26N2O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.18
• IUPAC Name: [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2
• InChI: InChI=1S/C32H26N2O5/c1-19-14-21-6-2-5-9-26(21)34(19)29(35)17-37-32(36)30-23-7-3-4-8-25(23)33-31-22(11-12-24(30)31)15-20-10-13-27-28(16-20)39-18-38-27/h2-10,13,15-16,19H,11-12,14,17-18H2,1H3/b22-15-/t19-/m0/s1
• InChIKey: CWWHRUOHCMMVNV-UQRWVXEISA-N
• XLogP: 5.58
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 98409139) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2.

What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is CWWHRUOHCMMVNV-UQRWVXEISA-N. The full InChI is InChI=1S/C32H26N2O5/c1-19-14-21-6-2-5-9-26(21)34(19)29(35)17-37-32(36)30-23-7-3-4-8-25(23)33-31-22(11-12-24(30)31)15-20-10-13-27-28(16-20)39-18-38-27/h2-10,13,15-16,19H,11-12,14,17-18H2,1H3/b22-15-/t19-/m0/s1.

What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 98409139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).