6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid

C31H24Cl3N3O4 — CID 130294440

About 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid

6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid (PubChem CID 130294440) has the molecular formula C31H24Cl3N3O4 and a molecular weight of 608.91 g/mol. Its IUPAC name is 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid
• PubChem CID: 130294440
• Molecular Formula: C31H24Cl3N3O4
• Molecular Weight: 608.91 g/mol
• Exact Mass: 607.08
• IUPAC Name: 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid
• SMILES: O=C(O)c1c[nH]c2cc(C3CN(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)ccc12
• InChI: InChI=1S/C31H24Cl3N3O4/c32-23-2-1-3-24(33)28(23)29-22(30(41-36-29)16-4-5-16)15-40-19-7-9-27(25(34)11-19)37-13-18(14-37)17-6-8-20-21(31(38)39)12-35-26(20)10-17/h1-3,6-12,16,18,35H,4-5,13-15H2,(H,38,39)
• InChIKey: VDNXVTQKWSAEOW-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.91
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid?

The IUPAC name of 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid (CID 130294440) is 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid.

What is the SMILES notation for 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid?

The canonical SMILES for 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(C3CN(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)ccc12.

What is the InChIKey of 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid?

The InChIKey is VDNXVTQKWSAEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl3N3O4/c32-23-2-1-3-24(33)28(23)29-22(30(41-36-29)16-4-5-16)15-40-19-7-9-27(25(34)11-19)37-13-18(14-37)17-6-8-20-21(31(38)39)12-35-26(20)10-17/h1-3,6-12,16,18,35H,4-5,13-15H2,(H,38,39).

What are the key properties of 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid?

6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid has a molecular weight of 608.91 g/mol, XLogP of 8.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 130294440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).