methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate

C34H38N6O4 — CID 170328900

About methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate

methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate (PubChem CID 170328900) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate.

Molecular Properties

• Compound Name: methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate
• PubChem CID: 170328900
• Molecular Formula: C34H38N6O4
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.30
• IUPAC Name: methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate
• SMILES: COC(=O)c1cc(-c2ccc(N3CCCC3)nc2)ccc1NC(C#N)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H38N6O4/c1-34(2,3)44-33(42)39-29(18-24-21-36-27-10-6-5-9-25(24)27)30(19-35)38-28-13-11-22(17-26(28)32(41)43-4)23-12-14-31(37-20-23)40-15-7-8-16-40/h5-6,9-14,17,20-21,29-30,36,38H,7-8,15-16,18H2,1-4H3,(H,39,42)
• InChIKey: ZWPJIISTDBOWEF-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 132.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate?

The IUPAC name of methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate (CID 170328900) is methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)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-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate?

The canonical SMILES for methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate is COC(=O)c1cc(-c2ccc(N3CCCC3)nc2)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-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate?

The InChIKey is ZWPJIISTDBOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-34(2,3)44-33(42)39-29(18-24-21-36-27-10-6-5-9-25(24)27)30(19-35)38-28-13-11-22(17-26(28)32(41)43-4)23-12-14-31(37-20-23)40-15-7-8-16-40/h5-6,9-14,17,20-21,29-30,36,38H,7-8,15-16,18H2,1-4H3,(H,39,42).

What are the key properties of methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate?

methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate has a molecular weight of 594.72 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate is sourced from PubChem (CID 170328900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).