2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

C30H37N3O4 — CID 110069993

About 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (PubChem CID 110069993) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
• PubChem CID: 110069993
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
• SMILES: O=C(O)Cc1ccc2c(c1)CN(Cc1cn(C3CCCC3)c3ccccc13)CC(=O)NCCCCCO2
• InChI: InChI=1S/C30H37N3O4/c34-29-21-32(19-24-20-33(25-8-2-3-9-25)27-11-5-4-10-26(24)27)18-23-16-22(17-30(35)36)12-13-28(23)37-15-7-1-6-14-31-29/h4-5,10-13,16,20,25H,1-3,6-9,14-15,17-19,21H2,(H,31,34)(H,35,36)
• InChIKey: ISAANSKXHRAMDF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

The IUPAC name of 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (CID 110069993) is 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.

What is the SMILES notation for 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

The canonical SMILES for 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is O=C(O)Cc1ccc2c(c1)CN(Cc1cn(C3CCCC3)c3ccccc13)CC(=O)NCCCCCO2.

What is the InChIKey of 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

The InChIKey is ISAANSKXHRAMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c34-29-21-32(19-24-20-33(25-8-2-3-9-25)27-11-5-4-10-26(24)27)18-23-16-22(17-30(35)36)12-13-28(23)37-15-7-1-6-14-31-29/h4-5,10-13,16,20,25H,1-3,6-9,14-15,17-19,21H2,(H,31,34)(H,35,36).

What are the key properties of 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?

2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid has a molecular weight of 503.64 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[(1-cyclopentylindol-3-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is sourced from PubChem (CID 110069993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).