4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid

C25H28N2O3 — CID 176842206

About 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid

4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid (PubChem CID 176842206) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid
• PubChem CID: 176842206
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC2C(C1c1ccc(C(=O)O)cc1)C2(C)C
• InChI: InChI=1S/C25H28N2O3/c1-14-11-20(30-4)18(17-9-10-26-22(14)17)12-27-13-19-21(25(19,2)3)23(27)15-5-7-16(8-6-15)24(28)29/h5-11,19,21,23,26H,12-13H2,1-4H3,(H,28,29)
• InChIKey: YRXNMKVCFBNEHS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid?

The IUPAC name of 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid (CID 176842206) is 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid.

What is the SMILES notation for 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid?

The canonical SMILES for 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC2C(C1c1ccc(C(=O)O)cc1)C2(C)C.

What is the InChIKey of 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid?

The InChIKey is YRXNMKVCFBNEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-14-11-20(30-4)18(17-9-10-26-22(14)17)12-27-13-19-21(25(19,2)3)23(27)15-5-7-16(8-6-15)24(28)29/h5-11,19,21,23,26H,12-13H2,1-4H3,(H,28,29).

What are the key properties of 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid?

4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid is sourced from PubChem (CID 176842206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).