2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine

C22H22N2O — CID 118152194

IUPAC2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(C)CC(=C)c1cccc(COc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C22H22N2O/c1-4-12-24(3)15-17(2)19-7-5-6-18(13-19)16-25-21-8-9-22-20(14-21)10-11-23-22/h1,5-11,13-14,23H,2,12,15-16H2,3H3
InChIKeyKSIGFYKSOLHYQX-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.33
Rot. Bonds7

About 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine

2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine (PubChem CID 118152194) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine
PubChem CID118152194
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(C)CC(=C)c1cccc(COc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C22H22N2O/c1-4-12-24(3)15-17(2)19-7-5-6-18(13-19)16-25-21-8-9-22-20(14-21)10-11-23-22/h1,5-11,13-14,23H,2,12,15-16H2,3H3
InChIKeyKSIGFYKSOLHYQX-UHFFFAOYSA-N
XLogP4.33
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine?
The IUPAC name of 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine (CID 118152194) is 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine.
What is the SMILES notation for 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine?
The canonical SMILES for 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine is C#CCN(C)CC(=C)c1cccc(COc2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine?
The InChIKey is KSIGFYKSOLHYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-4-12-24(3)15-17(2)19-7-5-6-18(13-19)16-25-21-8-9-22-20(14-21)10-11-23-22/h1,5-11,13-14,23H,2,12,15-16H2,3H3.
What are the key properties of 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine?
2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine has a molecular weight of 330.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine is sourced from PubChem (CID 118152194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).