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

C26H35N3O2 — CID 134231010

IUPAC2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(CCN)CC4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C26H35N3O2/c1-17(2)25-21-15-19(18-9-12-29(13-10-18)14-11-27)5-7-22(21)28-26(25)20-6-8-23(30-3)24(16-20)31-4/h5-8,15-18,28H,9-14,27H2,1-4H3
InChIKeyQJRGCCFRZAEAFG-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.11
Rot. Bonds7

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

2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine (PubChem CID 134231010) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine
PubChem CID134231010
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(CCN)CC4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C26H35N3O2/c1-17(2)25-21-15-19(18-9-12-29(13-10-18)14-11-27)5-7-22(21)28-26(25)20-6-8-23(30-3)24(16-20)31-4/h5-8,15-18,28H,9-14,27H2,1-4H3
InChIKeyQJRGCCFRZAEAFG-UHFFFAOYSA-N
XLogP5.11
TPSA63.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine (CID 134231010) is 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine is COc1ccc(-c2[nH]c3ccc(C4CCN(CCN)CC4)cc3c2C(C)C)cc1OC.
What is the InChIKey of 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine?
The InChIKey is QJRGCCFRZAEAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-17(2)25-21-15-19(18-9-12-29(13-10-18)14-11-27)5-7-22(21)28-26(25)20-6-8-23(30-3)24(16-20)31-4/h5-8,15-18,28H,9-14,27H2,1-4H3.
What are the key properties of 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine?
2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine has a molecular weight of 421.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 134231010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).