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

C27H34N4O2 — CID 150158949

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile
SMILESCNC1(CC#N)CCN(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1
InChIInChI=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
InChIKeyFGVNHBLGLHUWHY-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.45
Rot. Bonds7

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 Name2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile
PubChem CID150158949
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[1-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-4-(methylamino)piperidin-4-yl]acetonitrile
SMILESCNC1(CC#N)CCN(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1
InChIInChI=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
InChIKeyFGVNHBLGLHUWHY-UHFFFAOYSA-N
XLogP5.45
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).

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