1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone

C23H19ClN2O2 — CID 86728647

IUPAC1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3cccc(Cl)c23)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O2/c1-28-17-10-5-9-16(13-17)26-22(15-7-3-2-4-8-15)23(27)18-14-25-20-12-6-11-19(24)21(18)20/h2-14,22,25-26H,1H3
InChIKeyNUYLFGABRYUIIN-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.87
Rot. Bonds6

About 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone

1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone (PubChem CID 86728647) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
PubChem CID86728647
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3cccc(Cl)c23)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O2/c1-28-17-10-5-9-16(13-17)26-22(15-7-3-2-4-8-15)23(27)18-14-25-20-12-6-11-19(24)21(18)20/h2-14,22,25-26H,1H3
InChIKeyNUYLFGABRYUIIN-UHFFFAOYSA-N
XLogP5.87
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The IUPAC name of 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone (CID 86728647) is 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone.
What is the SMILES notation for 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The canonical SMILES for 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone is COc1cccc(NC(C(=O)c2c[nH]c3cccc(Cl)c23)c2ccccc2)c1.
What is the InChIKey of 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The InChIKey is NUYLFGABRYUIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-28-17-10-5-9-16(13-17)26-22(15-7-3-2-4-8-15)23(27)18-14-25-20-12-6-11-19(24)21(18)20/h2-14,22,25-26H,1H3.
What are the key properties of 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone has a molecular weight of 390.87 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone is sourced from PubChem (CID 86728647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).