4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C24H29Cl2N5O3 — CID 175458220

About 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 175458220) has the molecular formula C24H29Cl2N5O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 175458220
• Molecular Formula: C24H29Cl2N5O3
• Molecular Weight: 506.43 g/mol
• Exact Mass: 505.16
• IUPAC Name: 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)CC(NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@H](C#N)CC1CCCNC1=O
• InChI: InChI=1S/C24H29Cl2N5O3/c1-24(2,3)11-20(23(34)29-15(12-27)7-13-5-4-6-28-21(13)32)31-22(33)19-10-16-17(26)8-14(25)9-18(16)30-19/h8-10,13,15,20,30H,4-7,11H2,1-3H3,(H,28,32)(H,29,34)(H,31,33)/t13?,15-,20?/m0/s1
• InChIKey: NMPKGCXJGROCNA-LXDLAPCHSA-N
• XLogP: 3.93
• TPSA: 126.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 175458220) is 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)CC(NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@H](C#N)CC1CCCNC1=O.

What is the InChIKey of 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is NMPKGCXJGROCNA-LXDLAPCHSA-N. The full InChI is InChI=1S/C24H29Cl2N5O3/c1-24(2,3)11-20(23(34)29-15(12-27)7-13-5-4-6-28-21(13)32)31-22(33)19-10-16-17(26)8-14(25)9-18(16)30-19/h8-10,13,15,20,30H,4-7,11H2,1-3H3,(H,28,32)(H,29,34)(H,31,33)/t13?,15-,20?/m0/s1.

What are the key properties of 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 506.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 175458220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).