methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C26H31ClN4O5 — CID 162478892

About methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 162478892) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• PubChem CID: 162478892
• Molecular Formula: C26H31ClN4O5
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.20
• IUPAC Name: methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C26H31ClN4O5/c1-36-25(35)20(11-16-4-2-9-28-22(16)32)30-23(33)21-13-26(7-3-8-26)14-31(21)24(34)19-10-15-5-6-17(27)12-18(15)29-19/h5-6,10,12,16,20-21,29H,2-4,7-9,11,13-14H2,1H3,(H,28,32)(H,30,33)/t16-,20-,21?/m0/s1
• InChIKey: SWCVTNJUTOTJSC-SQWITBJMSA-N
• XLogP: 2.78
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 162478892) is methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.

What is the InChIKey of methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The InChIKey is SWCVTNJUTOTJSC-SQWITBJMSA-N. The full InChI is InChI=1S/C26H31ClN4O5/c1-36-25(35)20(11-16-4-2-9-28-22(16)32)30-23(33)21-13-26(7-3-8-26)14-31(21)24(34)19-10-15-5-6-17(27)12-18(15)29-19/h5-6,10,12,16,20-21,29H,2-4,7-9,11,13-14H2,1H3,(H,28,32)(H,30,33)/t16-,20-,21?/m0/s1.

What are the key properties of methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 515.01 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 162478892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).