3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane

C28H37N3O3 — CID 176939697

About 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane

3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane (PubChem CID 176939697) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane.

Molecular Properties

• Compound Name: 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane
• PubChem CID: 176939697
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane
• SMILES: CC.COc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1N1CCC1
• InChI: InChI=1S/C26H31N3O3.C2H6/c1-17-14-24(32-2)21(19-9-10-27-25(17)19)16-29-11-4-3-6-22(29)20-8-7-18(26(30)31)15-23(20)28-12-5-13-28;1-2/h7-10,14-15,22,27H,3-6,11-13,16H2,1-2H3,(H,30,31);1-2H3
• InChIKey: ZRCMWEAIFVAXCG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane?

The IUPAC name of 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane (CID 176939697) is 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane.

What is the SMILES notation for 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane?

The canonical SMILES for 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane is CC.COc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1N1CCC1.

What is the InChIKey of 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane?

The InChIKey is ZRCMWEAIFVAXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.C2H6/c1-17-14-24(32-2)21(19-9-10-27-25(17)19)16-29-11-4-3-6-22(29)20-8-7-18(26(30)31)15-23(20)28-12-5-13-28;1-2/h7-10,14-15,22,27H,3-6,11-13,16H2,1-2H3,(H,30,31);1-2H3.

What are the key properties of 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane?

3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane has a molecular weight of 463.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane is sourced from PubChem (CID 176939697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).