methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate

C25H27BrN4O4 — CID 170328875

About methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate

methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate (PubChem CID 170328875) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate
• PubChem CID: 170328875
• Molecular Formula: C25H27BrN4O4
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.12
• IUPAC Name: methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate
• SMILES: COC(=O)c1ccc(Br)cc1NC(C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27BrN4O4/c1-25(2,3)34-24(32)30-21(11-15-14-28-19-8-6-5-7-17(15)19)22(13-27)29-20-12-16(26)9-10-18(20)23(31)33-4/h5-10,12,14,21-22,28-29H,11H2,1-4H3,(H,30,32)/t21-,22?/m0/s1
• InChIKey: RQCQOGGANSVQDO-HMTLIYDFSA-N
• XLogP: 5.16
• TPSA: 116.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

The IUPAC name of methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate (CID 170328875) is methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate.

What is the SMILES notation for methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

The canonical SMILES for methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate is COC(=O)c1ccc(Br)cc1NC(C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

The InChIKey is RQCQOGGANSVQDO-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-25(2,3)34-24(32)30-21(11-15-14-28-19-8-6-5-7-17(15)19)22(13-27)29-20-12-16(26)9-10-18(20)23(31)33-4/h5-10,12,14,21-22,28-29H,11H2,1-4H3,(H,30,32)/t21-,22?/m0/s1.

What are the key properties of methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate?

methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate has a molecular weight of 527.42 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate is sourced from PubChem (CID 170328875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).