I1A

C₂₃H₂₉NO₆ — CID 164946678

About I1A

I1A (PubChem CID 164946678) has the molecular formula C₂₃H₂₉NO₆ and a molecular weight of 415.49 g/mol. Its IUPAC name is dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

• Compound Name: I1A
• PubChem CID: 164946678
• Molecular Formula: C₂₃H₂₉NO₆
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.20
• IUPAC Name: dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate
• SMILES: C=CCC(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3
• InChIKey: VQJBZVFHBQAIGG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 83.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of I1A?

The IUPAC name of I1A (CID 164946678) is dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate.

What is the SMILES notation for I1A?

The canonical SMILES for I1A is C=CCC(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)(C(=O)OC)C(=O)OC.

What is the InChIKey of I1A?

The InChIKey is VQJBZVFHBQAIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3.

What are the key properties of I1A?

I1A has a molecular weight of 415.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for I1A is sourced from PubChem (CID 164946678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164946678 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.