2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid

C33H35ClN2O4 — CID 144948500

About 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid

2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid (PubChem CID 144948500) has the molecular formula C33H35ClN2O4 and a molecular weight of 559.11 g/mol. Its IUPAC name is 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid
• PubChem CID: 144948500
• Molecular Formula: C33H35ClN2O4
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid
• SMILES: Cc1c(C)n(Cc2ccc(Cl)c(OC(C(=O)O)C3CC3)c2)c2ccc(C(=O)NCc3cccc(C(C)C)c3)cc12
• InChI: InChI=1S/C33H35ClN2O4/c1-19(2)25-7-5-6-22(14-25)17-35-32(37)26-11-13-29-27(16-26)20(3)21(4)36(29)18-23-8-12-28(34)30(15-23)40-31(33(38)39)24-9-10-24/h5-8,11-16,19,24,31H,9-10,17-18H2,1-4H3,(H,35,37)(H,38,39)
• InChIKey: FJZMTHSBCXAAIL-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid?

The IUPAC name of 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid (CID 144948500) is 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid.

What is the SMILES notation for 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid?

The canonical SMILES for 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid is Cc1c(C)n(Cc2ccc(Cl)c(OC(C(=O)O)C3CC3)c2)c2ccc(C(=O)NCc3cccc(C(C)C)c3)cc12.

What is the InChIKey of 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid?

The InChIKey is FJZMTHSBCXAAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN2O4/c1-19(2)25-7-5-6-22(14-25)17-35-32(37)26-11-13-29-27(16-26)20(3)21(4)36(29)18-23-8-12-28(34)30(15-23)40-31(33(38)39)24-9-10-24/h5-8,11-16,19,24,31H,9-10,17-18H2,1-4H3,(H,35,37)(H,38,39).

What are the key properties of 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid?

2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid has a molecular weight of 559.11 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[[2,3-dimethyl-5-[(3-propan-2-ylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenoxy]-2-cyclopropylacetic acid is sourced from PubChem (CID 144948500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).