4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid

C27H30F3N3O3 — CID 174347995

About 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid

4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid (PubChem CID 174347995) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid
• PubChem CID: 174347995
• Molecular Formula: C27H30F3N3O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC2CC[C@]1(c1ccc(C(=O)O)cc1)CCN2CC(F)(F)F
• InChI: InChI=1S/C27H30F3N3O3/c1-17-13-23(36-2)22(21-8-11-31-24(17)21)15-33-14-20-7-9-26(33,10-12-32(20)16-27(28,29)30)19-5-3-18(4-6-19)25(34)35/h3-6,8,11,13,20,31H,7,9-10,12,14-16H2,1-2H3,(H,34,35)/t20?,26-/m1/s1
• InChIKey: JOPJUDKAUDWFJL-NBXNUCLWSA-N
• XLogP: 5.31
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid?

The IUPAC name of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid (CID 174347995) is 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid.

What is the SMILES notation for 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid?

The canonical SMILES for 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC2CC[C@]1(c1ccc(C(=O)O)cc1)CCN2CC(F)(F)F.

What is the InChIKey of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid?

The InChIKey is JOPJUDKAUDWFJL-NBXNUCLWSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-17-13-23(36-2)22(21-8-11-31-24(17)21)15-33-14-20-7-9-26(33,10-12-32(20)16-27(28,29)30)19-5-3-18(4-6-19)25(34)35/h3-6,8,11,13,20,31H,7,9-10,12,14-16H2,1-2H3,(H,34,35)/t20?,26-/m1/s1.

What are the key properties of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid?

4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid has a molecular weight of 501.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid is sourced from PubChem (CID 174347995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).