1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid

C35H32N2O9 — CID 146526967

About 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid

1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid (PubChem CID 146526967) has the molecular formula C35H32N2O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid
• PubChem CID: 146526967
• Molecular Formula: C35H32N2O9
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid
• SMILES: CCOC(=O)C(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3C3CC3(C(=O)O)c3ccc4c(c3)OCO4)ccc2[nH]1
• InChI: InChI=1S/C35H32N2O9/c1-3-42-31(38)18(2)26-11-19-10-22(6-7-25(19)37-26)36-32(39)34(20-4-8-27-29(12-20)45-16-43-27)14-23(34)24-15-35(24,33(40)41)21-5-9-28-30(13-21)46-17-44-28/h4-13,18,23-24,37H,3,14-17H2,1-2H3,(H,36,39)(H,40,41)
• InChIKey: BZQZSVWCHMYCHQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 145.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid (CID 146526967) is 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid is CCOC(=O)C(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3C3CC3(C(=O)O)c3ccc4c(c3)OCO4)ccc2[nH]1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid?

The InChIKey is BZQZSVWCHMYCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O9/c1-3-42-31(38)18(2)26-11-19-10-22(6-7-25(19)37-26)36-32(39)34(20-4-8-27-29(12-20)45-16-43-27)14-23(34)24-15-35(24,33(40)41)21-5-9-28-30(13-21)46-17-44-28/h4-13,18,23-24,37H,3,14-17H2,1-2H3,(H,36,39)(H,40,41).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid?

1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid has a molecular weight of 624.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146526967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).