6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C22H26BrN5O3 — CID 163283339

About 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 163283339) has the molecular formula C22H26BrN5O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 163283339
• Molecular Formula: C22H26BrN5O3
• Molecular Weight: 488.39 g/mol
• Exact Mass: 487.12
• IUPAC Name: 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccc(Br)cc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C22H26BrN5O3/c1-12(2)7-18(21(30)26-16(11-24)8-14-5-6-25-20(14)29)28-22(31)19-9-13-3-4-15(23)10-17(13)27-19/h3-4,9-10,12,14,16,18,27H,5-8H2,1-2H3,(H,25,29)(H,26,30)(H,28,31)/t14-,16-,18-/m0/s1
• InChIKey: KHSBIQYUPQGFHI-ZVZYQTTQSA-N
• XLogP: 2.61
• TPSA: 126.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.39
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 163283339) is 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccc(Br)cc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is KHSBIQYUPQGFHI-ZVZYQTTQSA-N. The full InChI is InChI=1S/C22H26BrN5O3/c1-12(2)7-18(21(30)26-16(11-24)8-14-5-6-25-20(14)29)28-22(31)19-9-13-3-4-15(23)10-17(13)27-19/h3-4,9-10,12,14,16,18,27H,5-8H2,1-2H3,(H,25,29)(H,26,30)(H,28,31)/t14-,16-,18-/m0/s1.

What are the key properties of 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 488.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 163283339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).