(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide

C31H31ClFN3O5 — CID 71595722

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide (PubChem CID 71595722) has the molecular formula C31H31ClFN3O5 and a molecular weight of 580.06 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide
• PubChem CID: 71595722
• Molecular Formula: C31H31ClFN3O5
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.19
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide
• SMILES: Cc1c(CCO)c2c(Cl)cccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCF)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31ClFN3O5/c1-20-23(12-15-37)30-24(32)8-5-9-26(30)36(20)18-29(38)34-25(16-21-6-3-2-4-7-21)31(39)35(14-13-33)22-10-11-27-28(17-22)41-19-40-27/h2-11,17,25,37H,12-16,18-19H2,1H3,(H,34,38)/t25-/m0/s1
• InChIKey: LDYUQFKBIONZOM-VWLOTQADSA-N
• XLogP: 4.60
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide (CID 71595722) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide is Cc1c(CCO)c2c(Cl)cccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCF)c1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide?

The InChIKey is LDYUQFKBIONZOM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31ClFN3O5/c1-20-23(12-15-37)30-24(32)8-5-9-26(30)36(20)18-29(38)34-25(16-21-6-3-2-4-7-21)31(39)35(14-13-33)22-10-11-27-28(17-22)41-19-40-27/h2-11,17,25,37H,12-16,18-19H2,1H3,(H,34,38)/t25-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide?

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide has a molecular weight of 580.06 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-(2-fluoroethyl)-3-phenylpropanamide is sourced from PubChem (CID 71595722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).