methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C24H28ClFN4O5 — CID 162479572

About methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 162479572) has the molecular formula C24H28ClFN4O5 and a molecular weight of 506.96 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• PubChem CID: 162479572
• Molecular Formula: C24H28ClFN4O5
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.17
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)c(F)ccc2[nH]1
• InChI: InChI=1S/C24H28ClFN4O5/c1-35-24(34)19(10-13-3-2-8-27-21(13)31)30-22(32)17(9-12-4-5-12)29-23(33)18-11-14-16(28-18)7-6-15(26)20(14)25/h6-7,11-13,17,19,28H,2-5,8-10H2,1H3,(H,27,31)(H,29,33)(H,30,32)/t13-,17-,19-/m0/s1
• InChIKey: FDUWVNLREZZGJT-IXDGSTSKSA-N
• XLogP: 2.43
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 162479572) is methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)c(F)ccc2[nH]1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The InChIKey is FDUWVNLREZZGJT-IXDGSTSKSA-N. The full InChI is InChI=1S/C24H28ClFN4O5/c1-35-24(34)19(10-13-3-2-8-27-21(13)31)30-22(32)17(9-12-4-5-12)29-23(33)18-11-14-16(28-18)7-6-15(26)20(14)25/h6-7,11-13,17,19,28H,2-5,8-10H2,1H3,(H,27,31)(H,29,33)(H,30,32)/t13-,17-,19-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 506.96 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 162479572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).