methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate

C25H26N2O5 — CID 47009240

About methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate (PubChem CID 47009240) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate
• PubChem CID: 47009240
• Molecular Formula: C25H26N2O5
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.18
• IUPAC Name: methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate
• SMILES: COC(=O)c1cn(CC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)c2ccccc12
• InChI: InChI=1S/C25H26N2O5/c1-30-25(29)19-15-26(21-7-3-2-6-18(19)21)16-24(28)27-11-4-8-20(27)17-9-10-22-23(14-17)32-13-5-12-31-22/h2-3,6-7,9-10,14-15,20H,4-5,8,11-13,16H2,1H3
• InChIKey: WPABFQDADOENHE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate?

The IUPAC name of methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate (CID 47009240) is methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate.

What is the SMILES notation for methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate?

The canonical SMILES for methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)c2ccccc12.

What is the InChIKey of methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate?

The InChIKey is WPABFQDADOENHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-30-25(29)19-15-26(21-7-3-2-6-18(19)21)16-24(28)27-11-4-8-20(27)17-9-10-22-23(14-17)32-13-5-12-31-22/h2-3,6-7,9-10,14-15,20H,4-5,8,11-13,16H2,1H3.

What are the key properties of methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate?

methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 47009240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).