2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile

C27H34N4O2 — CID 150158949

About 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile

2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile (PubChem CID 150158949) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile
• PubChem CID: 150158949
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile
• SMILES: CNC1(CC#N)CCN(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1
• InChI: InChI=1S/C27H34N4O2/c1-18(2)25-21-17-20(31-14-11-27(29-3,10-13-28)12-15-31)7-8-22(21)30-26(25)19-6-9-23(32-4)24(16-19)33-5/h6-9,16-18,29-30H,10-12,14-15H2,1-5H3
• InChIKey: FGVNHBLGLHUWHY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 73.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile?

The IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile (CID 150158949) is 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile?

The canonical SMILES for 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile is CNC1(CC#N)CCN(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1.

What is the InChIKey of 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile?

The InChIKey is FGVNHBLGLHUWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18(2)25-21-17-20(31-14-11-27(29-3,10-13-28)12-15-31)7-8-22(21)30-26(25)19-6-9-23(32-4)24(16-19)33-5/h6-9,16-18,29-30H,10-12,14-15H2,1-5H3.

What are the key properties of 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile?

2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile has a molecular weight of 446.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile is sourced from PubChem (CID 150158949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).