2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone

C26H33N3O3 — CID 154863719

IUPAC2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CNCCc2cn(C)c3cc(C)ccc23)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C26H33N3O3/c1-19-6-8-22-21(17-28(2)23(22)14-19)10-11-27-16-20-7-9-24(25(15-20)31-3)32-18-26(30)29-12-4-5-13-29/h6-9,14-15,17,27H,4-5,10-13,16,18H2,1-3H3
InChIKeyNKXPPTMZZAPMJU-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.83
Rot. Bonds9

About 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 154863719) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID154863719
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(CNCCc2cn(C)c3cc(C)ccc23)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C26H33N3O3/c1-19-6-8-22-21(17-28(2)23(22)14-19)10-11-27-16-20-7-9-24(25(15-20)31-3)32-18-26(30)29-12-4-5-13-29/h6-9,14-15,17,27H,4-5,10-13,16,18H2,1-3H3
InChIKeyNKXPPTMZZAPMJU-UHFFFAOYSA-N
XLogP3.83
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109358
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 2991415
2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126537590
2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 47624012
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592
2-[4-methyl-2-(methylaminomethyl)phenoxy]-1-piperidin-1-ylethanone
CID 63323495
2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 98785521
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
2-[2-methoxy-4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17207216
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
N-[(3,4-dimethoxyphenyl)methyl]-2-(5-fluoro-4-methoxy-1-methylindol-3-yl)ethanamine
CID 58303903
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone (CID 154863719) is 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone is COc1cc(CNCCc2cn(C)c3cc(C)ccc23)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is NKXPPTMZZAPMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-6-8-22-21(17-28(2)23(22)14-19)10-11-27-16-20-7-9-24(25(15-20)31-3)32-18-26(30)29-12-4-5-13-29/h6-9,14-15,17,27H,4-5,10-13,16,18H2,1-3H3.
What are the key properties of 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 435.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1,6-dimethylindol-3-yl)ethylamino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 154863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).