1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide

C23H27N5O3 — CID 162479368

About 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide

1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide (PubChem CID 162479368) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide
• PubChem CID: 162479368
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)n1c(C(N)=O)cc2ccccc21
• InChI: InChI=1S/C23H27N5O3/c24-13-17(11-16-5-3-9-26-22(16)30)27-23(31)20(10-14-7-8-14)28-18-6-2-1-4-15(18)12-19(28)21(25)29/h1-2,4,6,12,14,16-17,20H,3,5,7-11H2,(H2,25,29)(H,26,30)(H,27,31)/t16-,17-,20-/m0/s1
• InChIKey: YCTWFYZDDRRBSR-ZWOKBUDYSA-N
• XLogP: 2.01
• TPSA: 130.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide?

The IUPAC name of 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide (CID 162479368) is 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide?

The canonical SMILES for 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)n1c(C(N)=O)cc2ccccc21.

What is the InChIKey of 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide?

The InChIKey is YCTWFYZDDRRBSR-ZWOKBUDYSA-N. The full InChI is InChI=1S/C23H27N5O3/c24-13-17(11-16-5-3-9-26-22(16)30)27-23(31)20(10-14-7-8-14)28-18-6-2-1-4-15(18)12-19(28)21(25)29/h1-2,4,6,12,14,16-17,20H,3,5,7-11H2,(H2,25,29)(H,26,30)(H,27,31)/t16-,17-,20-/m0/s1.

What are the key properties of 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide?

1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide is sourced from PubChem (CID 162479368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).