methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate

C35H38BrN5O5 — CID 176881887

About methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate

methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate (PubChem CID 176881887) has the molecular formula C35H38BrN5O5 and a molecular weight of 688.62 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate
• PubChem CID: 176881887
• Molecular Formula: C35H38BrN5O5
• Molecular Weight: 688.62 g/mol
• Exact Mass: 687.21
• IUPAC Name: methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate
• SMILES: COC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)ccc1NC(C#N)[C@H](Cc1c[nH]c2cccc(Br)c12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H38BrN5O5/c1-35(2,3)46-34(43)40-30(19-24-21-38-29-7-5-6-27(36)32(24)29)31(20-37)39-28-13-10-23(18-26(28)33(42)44-4)22-8-11-25(12-9-22)41-14-16-45-17-15-41/h5-13,18,21,30-31,38-39H,14-17,19H2,1-4H3,(H,40,43)/t30-,31?/m0/s1
• InChIKey: CJYHPZKKGFMVBJ-FSRLHOSWSA-N
• XLogP: 6.66
• TPSA: 128.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.62
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate?

The IUPAC name of methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate (CID 176881887) is methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate.

What is the SMILES notation for methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate?

The canonical SMILES for methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate is COC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)ccc1NC(C#N)[C@H](Cc1c[nH]c2cccc(Br)c12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate?

The InChIKey is CJYHPZKKGFMVBJ-FSRLHOSWSA-N. The full InChI is InChI=1S/C35H38BrN5O5/c1-35(2,3)46-34(43)40-30(19-24-21-38-29-7-5-6-27(36)32(24)29)31(20-37)39-28-13-10-23(18-26(28)33(42)44-4)22-8-11-25(12-9-22)41-14-16-45-17-15-41/h5-13,18,21,30-31,38-39H,14-17,19H2,1-4H3,(H,40,43)/t30-,31?/m0/s1.

What are the key properties of methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate?

methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate has a molecular weight of 688.62 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate is sourced from PubChem (CID 176881887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).