3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid

C27H28N2O6 — CID 66667788

About 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid

3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 66667788) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

• Compound Name: 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
• PubChem CID: 66667788
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
• SMILES: CC(C)Oc1ccc(CCOc2cc(OC(=O)N(C)C)cc3c2c(C(=O)O)c2ccccn23)cc1
• InChI: InChI=1S/C27H28N2O6/c1-17(2)34-19-10-8-18(9-11-19)12-14-33-23-16-20(35-27(32)28(3)4)15-22-24(23)25(26(30)31)21-7-5-6-13-29(21)22/h5-11,13,15-17H,12,14H2,1-4H3,(H,30,31)
• InChIKey: LBWASFLGXSDMAP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?

The IUPAC name of 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid (CID 66667788) is 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid.

What is the SMILES notation for 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?

The canonical SMILES for 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid is CC(C)Oc1ccc(CCOc2cc(OC(=O)N(C)C)cc3c2c(C(=O)O)c2ccccn23)cc1.

What is the InChIKey of 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?

The InChIKey is LBWASFLGXSDMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-17(2)34-19-10-8-18(9-11-19)12-14-33-23-16-20(35-27(32)28(3)4)15-22-24(23)25(26(30)31)21-7-5-6-13-29(21)22/h5-11,13,15-17H,12,14H2,1-4H3,(H,30,31).

What are the key properties of 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?

3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylcarbamoyloxy)-1-[2-(4-propan-2-yloxyphenyl)ethoxy]pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 66667788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).