ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate

C26H28Cl2N2O5 — CID 155367815

About ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate

ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate (PubChem CID 155367815) has the molecular formula C26H28Cl2N2O5 and a molecular weight of 519.43 g/mol. Its IUPAC name is ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate
• PubChem CID: 155367815
• Molecular Formula: C26H28Cl2N2O5
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.14
• IUPAC Name: ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate
• SMILES: CCOC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(Cl)cc2n1-c1ccccc1
• InChI: InChI=1S/C26H28Cl2N2O5/c1-5-33-24(31)22-23(34-17-11-12-29(15-17)25(32)35-26(2,3)4)18-13-19(27)20(28)14-21(18)30(22)16-9-7-6-8-10-16/h6-10,13-14,17H,5,11-12,15H2,1-4H3
• InChIKey: AXQGAHGSGUMYIA-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate?

The IUPAC name of ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate (CID 155367815) is ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate.

What is the SMILES notation for ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate?

The canonical SMILES for ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate is CCOC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(Cl)cc2n1-c1ccccc1.

What is the InChIKey of ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate?

The InChIKey is AXQGAHGSGUMYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5/c1-5-33-24(31)22-23(34-17-11-12-29(15-17)25(32)35-26(2,3)4)18-13-19(27)20(28)14-21(18)30(22)16-9-7-6-8-10-16/h6-10,13-14,17H,5,11-12,15H2,1-4H3.

What are the key properties of ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate?

ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate has a molecular weight of 519.43 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-1-phenylindole-2-carboxylate is sourced from PubChem (CID 155367815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).