[2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone

C33H41N5O2 — CID 174029916

About [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone

[2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone (PubChem CID 174029916) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
• PubChem CID: 174029916
• Molecular Formula: C33H41N5O2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.33
• IUPAC Name: [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
• SMILES: CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(CC5CNC5)c4n2CC2CC2)n3C)C1
• InChI: InChI=1S/C33H41N5O2/c1-4-21-7-6-12-37(19-21)33(39)26-14-27-31(29(16-26)40-3)36(2)32(35-27)28-15-25-9-5-8-24(13-23-17-34-18-23)30(25)38(28)20-22-10-11-22/h5,8-9,14-16,21-23,34H,4,6-7,10-13,17-20H2,1-3H3/t21-/m1/s1
• InChIKey: YEUYUJXMJBLSIE-OAQYLSRUSA-N
• XLogP: 5.64
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?

The IUPAC name of [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone (CID 174029916) is [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone.

What is the SMILES notation for [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?

The canonical SMILES for [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone is CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(CC5CNC5)c4n2CC2CC2)n3C)C1.

What is the InChIKey of [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?

The InChIKey is YEUYUJXMJBLSIE-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-4-21-7-6-12-37(19-21)33(39)26-14-27-31(29(16-26)40-3)36(2)32(35-27)28-15-25-9-5-8-24(13-23-17-34-18-23)30(25)38(28)20-22-10-11-22/h5,8-9,14-16,21-23,34H,4,6-7,10-13,17-20H2,1-3H3/t21-/m1/s1.

What are the key properties of [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone?

[2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone has a molecular weight of 539.72 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-(azetidin-3-ylmethyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone is sourced from PubChem (CID 174029916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).