methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate

C33H37N5O4 — CID 170328881

About methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate

methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate (PubChem CID 170328881) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate
• PubChem CID: 170328881
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate
• SMILES: COC(=O)c1cc(-c2cccc(N(C)C)c2)ccc1NC(C#N)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H37N5O4/c1-33(2,3)42-32(40)37-29(18-23-20-35-27-13-8-7-12-25(23)27)30(19-34)36-28-15-14-22(17-26(28)31(39)41-6)21-10-9-11-24(16-21)38(4)5/h7-17,20,29-30,35-36H,18H2,1-6H3,(H,37,40)
• InChIKey: CIYWJHXAVBXFGX-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 119.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate?

The IUPAC name of methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate (CID 170328881) is methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate.

What is the SMILES notation for methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate?

The canonical SMILES for methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate is COC(=O)c1cc(-c2cccc(N(C)C)c2)ccc1NC(C#N)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate?

The InChIKey is CIYWJHXAVBXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-33(2,3)42-32(40)37-29(18-23-20-35-27-13-8-7-12-25(23)27)30(19-34)36-28-15-14-22(17-26(28)31(39)41-6)21-10-9-11-24(16-21)38(4)5/h7-17,20,29-30,35-36H,18H2,1-6H3,(H,37,40).

What are the key properties of methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate?

methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate has a molecular weight of 567.69 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate is sourced from PubChem (CID 170328881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).