(3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide

C28H28ClFN2O — CID 93012491

About (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide

(3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (PubChem CID 93012491) has the molecular formula C28H28ClFN2O and a molecular weight of 463.00 g/mol. Its IUPAC name is (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
• PubChem CID: 93012491
• Molecular Formula: C28H28ClFN2O
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.19
• IUPAC Name: (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)C[C@H](c1cccc(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12
• InChI: InChI=1S/C28H28ClFN2O/c1-3-19(2)31-28(33)16-25(21-7-6-8-22(29)15-21)26-18-32(27-10-5-4-9-24(26)27)17-20-11-13-23(30)14-12-20/h4-15,18-19,25H,3,16-17H2,1-2H3,(H,31,33)/t19-,25+/m0/s1
• InChIKey: KIPXZVKFXVKUQG-UQBPGWFLSA-N
• XLogP: 6.92
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

The IUPAC name of (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide (CID 93012491) is (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide.

What is the SMILES notation for (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

The canonical SMILES for (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide is CC[C@H](C)NC(=O)C[C@H](c1cccc(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12.

What is the InChIKey of (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

The InChIKey is KIPXZVKFXVKUQG-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H28ClFN2O/c1-3-19(2)31-28(33)16-25(21-7-6-8-22(29)15-21)26-18-32(27-10-5-4-9-24(26)27)17-20-11-13-23(30)14-12-20/h4-15,18-19,25H,3,16-17H2,1-2H3,(H,31,33)/t19-,25+/m0/s1.

What are the key properties of (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide?

(3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide has a molecular weight of 463.00 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide is sourced from PubChem (CID 93012491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).