(2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide

C30H28ClF2N3O5 — CID 71595539

About (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide (PubChem CID 71595539) has the molecular formula C30H28ClF2N3O5 and a molecular weight of 584.02 g/mol. Its IUPAC name is (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
• PubChem CID: 71595539
• Molecular Formula: C30H28ClF2N3O5
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.17
• IUPAC Name: (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
• SMILES: Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OC(F)(F)O3)c2cccc(Cl)c2n1CCO
• InChI: InChI=1S/C30H28ClF2N3O5/c1-18-22(21-9-6-10-23(31)28(21)36(18)13-14-37)17-27(38)34-24(15-19-7-4-3-5-8-19)29(39)35(2)20-11-12-25-26(16-20)41-30(32,33)40-25/h3-12,16,24,37H,13-15,17H2,1-2H3,(H,34,38)/t24-/m0/s1
• InChIKey: RURHLCMMPADLJQ-DEOSSOPVSA-N
• XLogP: 4.85
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide (CID 71595539) is (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide is Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OC(F)(F)O3)c2cccc(Cl)c2n1CCO.

What is the InChIKey of (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?

The InChIKey is RURHLCMMPADLJQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28ClF2N3O5/c1-18-22(21-9-6-10-23(31)28(21)36(18)13-14-37)17-27(38)34-24(15-19-7-4-3-5-8-19)29(39)35(2)20-11-12-25-26(16-20)41-30(32,33)40-25/h3-12,16,24,37H,13-15,17H2,1-2H3,(H,34,38)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide?

(2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide has a molecular weight of 584.02 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71595539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).