7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide

C24H30BrN5O3 — CID 163283382

About 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide

7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide (PubChem CID 163283382) has the molecular formula C24H30BrN5O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide
• PubChem CID: 163283382
• Molecular Formula: C24H30BrN5O3
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.15
• IUPAC Name: 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide
• SMILES: Cc1cc(Br)c2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc2c1
• InChI: InChI=1S/C24H30BrN5O3/c1-13-7-15-10-18(29-20(15)17(25)8-13)22(32)30-19(11-24(2,3)4)23(33)28-16(12-26)9-14-5-6-27-21(14)31/h7-8,10,14,16,19,29H,5-6,9,11H2,1-4H3,(H,27,31)(H,28,33)(H,30,32)/t14-,16-,19-/m0/s1
• InChIKey: ZARGVGHFLYBDHZ-QOKNQOGYSA-N
• XLogP: 3.31
• TPSA: 126.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide?

The IUPAC name of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide (CID 163283382) is 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide?

The canonical SMILES for 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide is Cc1cc(Br)c2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc2c1.

What is the InChIKey of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide?

The InChIKey is ZARGVGHFLYBDHZ-QOKNQOGYSA-N. The full InChI is InChI=1S/C24H30BrN5O3/c1-13-7-15-10-18(29-20(15)17(25)8-13)22(32)30-19(11-24(2,3)4)23(33)28-16(12-26)9-14-5-6-27-21(14)31/h7-8,10,14,16,19,29H,5-6,9,11H2,1-4H3,(H,27,31)(H,28,33)(H,30,32)/t14-,16-,19-/m0/s1.

What are the key properties of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide?

7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide has a molecular weight of 516.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 163283382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).