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

C23H25Cl2N5O3 — CID 162479128

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

4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 162479128) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 162479128
• Molecular Formula: C23H25Cl2N5O3
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.13
• IUPAC Name: 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
• InChI: InChI=1S/C23H25Cl2N5O3/c24-14-8-17(25)16-10-20(29-18(16)9-14)23(33)30-19(6-12-3-4-12)22(32)28-15(11-26)7-13-2-1-5-27-21(13)31/h8-10,12-13,15,19,29H,1-7H2,(H,27,31)(H,28,32)(H,30,33)/t13-,15-,19-/m0/s1
• InChIKey: HABRISGSPGHBDH-RFUYNDQBSA-N
• XLogP: 3.30
• TPSA: 126.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 162479128) is 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.

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

The InChIKey is HABRISGSPGHBDH-RFUYNDQBSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c24-14-8-17(25)16-10-20(29-18(16)9-14)23(33)30-19(6-12-3-4-12)22(32)28-15(11-26)7-13-2-1-5-27-21(13)31/h8-10,12-13,15,19,29H,1-7H2,(H,27,31)(H,28,32)(H,30,33)/t13-,15-,19-/m0/s1.

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

4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 490.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 162479128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).