methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate

C25H29N3O5 — CID 102097909

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate (PubChem CID 102097909) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate
• PubChem CID: 102097909
• Molecular Formula: C25H29N3O5
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate
• SMILES: COC(=O)C(Cc1c(CCC=O)n(-c2ccccn2)c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29N3O5/c1-25(2,3)33-24(31)27-19(23(30)32-4)16-18-17-10-5-6-11-20(17)28(21(18)12-9-15-29)22-13-7-8-14-26-22/h5-8,10-11,13-15,19H,9,12,16H2,1-4H3,(H,27,31)
• InChIKey: VKPOORKRBGXKBX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate?

The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate (CID 102097909) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate.

What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate?

The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate is COC(=O)C(Cc1c(CCC=O)n(-c2ccccn2)c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate?

The InChIKey is VKPOORKRBGXKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(2,3)33-24(31)27-19(23(30)32-4)16-18-17-10-5-6-11-20(17)28(21(18)12-9-15-29)22-13-7-8-14-26-22/h5-8,10-11,13-15,19H,9,12,16H2,1-4H3,(H,27,31).

What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate?

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate has a molecular weight of 451.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-oxopropyl)-1-pyridin-2-ylindol-3-yl]propanoate is sourced from PubChem (CID 102097909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).