2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol

C32H39N3O3 — CID 154639938

About 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 154639938) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol
• PubChem CID: 154639938
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol
• SMILES: COc1ccc(-c2[nH]c3ccc(-c4ccc(N5CCCN(CCO)CC5)cc4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C32H39N3O3/c1-22(2)31-27-20-24(8-12-28(27)33-32(31)25-9-13-29(37-3)30(21-25)38-4)23-6-10-26(11-7-23)35-15-5-14-34(16-17-35)18-19-36/h6-13,20-22,33,36H,5,14-19H2,1-4H3
• InChIKey: MUONFJYETHSMQQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 60.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?

The IUPAC name of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol (CID 154639938) is 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol is COc1ccc(-c2[nH]c3ccc(-c4ccc(N5CCCN(CCO)CC5)cc4)cc3c2C(C)C)cc1OC.

What is the InChIKey of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?

The InChIKey is MUONFJYETHSMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-22(2)31-27-20-24(8-12-28(27)33-32(31)25-9-13-29(37-3)30(21-25)38-4)23-6-10-26(11-7-23)35-15-5-14-34(16-17-35)18-19-36/h6-13,20-22,33,36H,5,14-19H2,1-4H3.

What are the key properties of 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol?

2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 513.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 154639938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).