2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone

C24H22N2O3 — CID 86728930

IUPAC2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCOc1cc(CO)cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C24H22N2O3/c1-29-19-12-16(15-27)11-18(13-19)26-23(17-7-3-2-4-8-17)24(28)21-14-25-22-10-6-5-9-20(21)22/h2-14,23,25-27H,15H2,1H3
InChIKeyIVIZWVSTZWPMJB-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.70
Rot. Bonds7

About 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone

2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 86728930) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID86728930
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCOc1cc(CO)cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C24H22N2O3/c1-29-19-12-16(15-27)11-18(13-19)26-23(17-7-3-2-4-8-17)24(28)21-14-25-22-10-6-5-9-20(21)22/h2-14,23,25-27H,15H2,1H3
InChIKeyIVIZWVSTZWPMJB-UHFFFAOYSA-N
XLogP4.70
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone (CID 86728930) is 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone is COc1cc(CO)cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is IVIZWVSTZWPMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-29-19-12-16(15-27)11-18(13-19)26-23(17-7-3-2-4-8-17)24(28)21-14-25-22-10-6-5-9-20(21)22/h2-14,23,25-27H,15H2,1H3.
What are the key properties of 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone?
2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 386.45 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-5-methoxyanilino]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 86728930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).