cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H30N2O5 — CID 58878330

About cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 58878330) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 58878330
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCC2)C(c2ccc3cc[nH]c3c2)C2=C(CC(c3ccc4c(c3)OCO4)CC2=O)N1
• InChI: InChI=1S/C31H30N2O5/c1-17-28(31(35)38-22-4-2-3-5-22)29(20-7-6-18-10-11-32-23(18)12-20)30-24(33-17)13-21(14-25(30)34)19-8-9-26-27(15-19)37-16-36-26/h6-12,15,21-22,29,32-33H,2-5,13-14,16H2,1H3
• InChIKey: OTMNSQUQDYNZOL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 58878330) is cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2ccc3cc[nH]c3c2)C2=C(CC(c3ccc4c(c3)OCO4)CC2=O)N1.

What is the InChIKey of cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is OTMNSQUQDYNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-17-28(31(35)38-22-4-2-3-5-22)29(20-7-6-18-10-11-32-23(18)12-20)30-24(33-17)13-21(14-25(30)34)19-8-9-26-27(15-19)37-16-36-26/h6-12,15,21-22,29,32-33H,2-5,13-14,16H2,1H3.

What are the key properties of cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 7-(1,3-benzodioxol-5-yl)-4-(1H-indol-6-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 58878330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).