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

C30H29ClFN3O5 — CID 71594929

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 71594929) has the molecular formula C30H29ClFN3O5 and a molecular weight of 566.03 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 71594929
• Molecular Formula: C30H29ClFN3O5
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.18
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: Cc1c(CCO)c2c(Cl)c(F)ccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H29ClFN3O5/c1-18-21(12-13-36)28-24(10-9-22(32)29(28)31)35(18)16-27(37)33-23(14-19-6-4-3-5-7-19)30(38)34(2)20-8-11-25-26(15-20)40-17-39-25/h3-11,15,23,36H,12-14,16-17H2,1-2H3,(H,33,37)/t23-/m0/s1
• InChIKey: WOOGKSBKUOULFO-QHCPKHFHSA-N
• XLogP: 4.40
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	4.40
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-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 71594929) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide is Cc1c(CCO)c2c(Cl)c(F)ccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.

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

The InChIKey is WOOGKSBKUOULFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29ClFN3O5/c1-18-21(12-13-36)28-24(10-9-22(32)29(28)31)35(18)16-27(37)33-23(14-19-6-4-3-5-7-19)30(38)34(2)20-8-11-25-26(15-20)40-17-39-25/h3-11,15,23,36H,12-14,16-17H2,1-2H3,(H,33,37)/t23-/m0/s1.

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 566.03 g/mol, XLogP of 4.40, 9 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-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71594929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).