methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C24H30ClFN4O4 — CID 170015965

About methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 170015965) has the molecular formula C24H30ClFN4O4 and a molecular weight of 492.98 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• PubChem CID: 170015965
• Molecular Formula: C24H30ClFN4O4
• Molecular Weight: 492.98 g/mol
• Exact Mass: 492.19
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-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)NCc1cc2cc(F)cc(Cl)c2[nH]1
• InChI: InChI=1S/C24H30ClFN4O4/c1-34-24(33)20(10-14-3-2-6-27-22(14)31)30-23(32)19(7-13-4-5-13)28-12-17-9-15-8-16(26)11-18(25)21(15)29-17/h8-9,11,13-14,19-20,28-29H,2-7,10,12H2,1H3,(H,27,31)(H,30,32)/t14-,19-,20-/m0/s1
• InChIKey: RIQIWWXVIOZHHO-GKCIPKSASA-N
• XLogP: 2.79
• TPSA: 112.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.98
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 170015965) is methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-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)NCc1cc2cc(F)cc(Cl)c2[nH]1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The InChIKey is RIQIWWXVIOZHHO-GKCIPKSASA-N. The full InChI is InChI=1S/C24H30ClFN4O4/c1-34-24(33)20(10-14-3-2-6-27-22(14)31)30-23(32)19(7-13-4-5-13)28-12-17-9-15-8-16(26)11-18(25)21(15)29-17/h8-9,11,13-14,19-20,28-29H,2-7,10,12H2,1H3,(H,27,31)(H,30,32)/t14-,19-,20-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 492.98 g/mol, XLogP of 2.79, 10 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-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 170015965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).