5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one

C23H26N4O3 — CID 54194466

IUPAC5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one
SMILESCOc1ccc(CCn2c(O)c(Cc3ccc4[nH]cc(CCN)c4c3)[nH]c2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-30-18-5-2-15(3-6-18)9-11-27-22(28)21(26-23(27)29)13-16-4-7-20-19(12-16)17(8-10-24)14-25-20/h2-7,12,14,25,28H,8-11,13,24H2,1H3,(H,26,29)
InChIKeyPKVBGTUZUGBYRC-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.71
Rot. Bonds8

About 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one

5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one (PubChem CID 54194466) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one
PubChem CID54194466
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one
SMILESCOc1ccc(CCn2c(O)c(Cc3ccc4[nH]cc(CCN)c4c3)[nH]c2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-30-18-5-2-15(3-6-18)9-11-27-22(28)21(26-23(27)29)13-16-4-7-20-19(12-16)17(8-10-24)14-25-20/h2-7,12,14,25,28H,8-11,13,24H2,1H3,(H,26,29)
InChIKeyPKVBGTUZUGBYRC-UHFFFAOYSA-N
XLogP2.71
TPSA109.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one?
The IUPAC name of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one (CID 54194466) is 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one?
The canonical SMILES for 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one is COc1ccc(CCn2c(O)c(Cc3ccc4[nH]cc(CCN)c4c3)[nH]c2=O)cc1.
What is the InChIKey of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one?
The InChIKey is PKVBGTUZUGBYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-30-18-5-2-15(3-6-18)9-11-27-22(28)21(26-23(27)29)13-16-4-7-20-19(12-16)17(8-10-24)14-25-20/h2-7,12,14,25,28H,8-11,13,24H2,1H3,(H,26,29).
What are the key properties of 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one?
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one has a molecular weight of 406.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 54194466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).