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

C23H26ClN5O3 — CID 175871151

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

1-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide (PubChem CID 175871151) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-chloro-N-[(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-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide
• PubChem CID: 175871151
• Molecular Formula: C23H26ClN5O3
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.17
• IUPAC Name: 1-chloro-N-[(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)NC(=O)c1cc2ccccc2n1Cl
• InChI: InChI=1S/C23H26ClN5O3/c24-29-19-6-2-1-4-15(19)12-20(29)23(32)28-18(10-14-7-8-14)22(31)27-17(13-25)11-16-5-3-9-26-21(16)30/h1-2,4,6,12,14,16-18H,3,5,7-11H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,18-/m0/s1
• InChIKey: WNNFUNCZLRAEKX-BZSNNMDCSA-N
• XLogP: 2.47
• TPSA: 116.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(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-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]indole-2-carboxamide (CID 175871151) is 1-chloro-N-[(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-chloro-N-[(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-chloro-N-[(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)NC(=O)c1cc2ccccc2n1Cl.

What is the InChIKey of 1-chloro-N-[(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 WNNFUNCZLRAEKX-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c24-29-19-6-2-1-4-15(19)12-20(29)23(32)28-18(10-14-7-8-14)22(31)27-17(13-25)11-16-5-3-9-26-21(16)30/h1-2,4,6,12,14,16-18H,3,5,7-11H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,18-/m0/s1.

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

1-chloro-N-[(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 455.95 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-N-[(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 175871151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).