4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid

C26H31N3O5S — CID 171744481

About 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid

4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid (PubChem CID 171744481) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
• PubChem CID: 171744481
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@]1(c1ccc(C(=O)O)cc1)CCN2S(C)(=O)=O
• InChI: InChI=1S/C26H31N3O5S/c1-17-14-23(34-2)22(21-8-11-27-24(17)21)16-28-12-9-20-15-26(28,10-13-29(20)35(3,32)33)19-6-4-18(5-7-19)25(30)31/h4-8,11,14,20,27H,9-10,12-13,15-16H2,1-3H3,(H,30,31)/t20-,26-/m0/s1
• InChIKey: BNRKICOLOBFACA-FNZWTVRRSA-N
• XLogP: 3.71
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?

The IUPAC name of 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid (CID 171744481) is 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid.

What is the SMILES notation for 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?

The canonical SMILES for 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@]1(c1ccc(C(=O)O)cc1)CCN2S(C)(=O)=O.

What is the InChIKey of 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?

The InChIKey is BNRKICOLOBFACA-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-17-14-23(34-2)22(21-8-11-27-24(17)21)16-28-12-9-20-15-26(28,10-13-29(20)35(3,32)33)19-6-4-18(5-7-19)25(30)31/h4-8,11,14,20,27H,9-10,12-13,15-16H2,1-3H3,(H,30,31)/t20-,26-/m0/s1.

What are the key properties of 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid?

4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid has a molecular weight of 497.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid is sourced from PubChem (CID 171744481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).