6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide

C24H28ClN5O3S — CID 166840538

About 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide

6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide (PubChem CID 166840538) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide.

Molecular Properties

• Compound Name: 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide
• PubChem CID: 166840538
• Molecular Formula: C24H28ClN5O3S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.16
• IUPAC Name: 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide
• SMILES: N#C[C@H](C[C@@H]1CCCNC1=O)NS(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C24H28ClN5O3S/c25-17-5-4-15-10-20(28-19(15)11-17)23(32)30-14-24(6-2-7-24)12-21(30)34(33)29-18(13-26)9-16-3-1-8-27-22(16)31/h4-5,10-11,16,18,21,28-29H,1-3,6-9,12,14H2,(H,27,31)/t16-,18-,21?,34?/m0/s1
• InChIKey: GRCOKMGFXUYADT-BMUGIHFTSA-N
• XLogP: 3.23
• TPSA: 118.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide?

The IUPAC name of 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide (CID 166840538) is 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide.

What is the SMILES notation for 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide?

The canonical SMILES for 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide is N#C[C@H](C[C@@H]1CCCNC1=O)NS(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.

What is the InChIKey of 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide?

The InChIKey is GRCOKMGFXUYADT-BMUGIHFTSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c25-17-5-4-15-10-20(28-19(15)11-17)23(32)30-14-24(6-2-7-24)12-21(30)34(33)29-18(13-26)9-16-3-1-8-27-22(16)31/h4-5,10-11,16,18,21,28-29H,1-3,6-9,12,14H2,(H,27,31)/t16-,18-,21?,34?/m0/s1.

What are the key properties of 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide?

6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide has a molecular weight of 502.04 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-sulfinamide is sourced from PubChem (CID 166840538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).