1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone

C21H18N4O2 — CID 86728618

IUPAC1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2cncnc2)c1
InChIInChI=1S/C21H18N4O2/c1-27-16-6-4-5-15(9-16)25-20(14-10-22-13-23-11-14)21(26)18-12-24-19-8-3-2-7-17(18)19/h2-13,20,24-25H,1H3
InChIKeyLATMOTMVCJOZNX-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.00
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone

1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone (PubChem CID 86728618) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone
PubChem CID86728618
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2cncnc2)c1
InChIInChI=1S/C21H18N4O2/c1-27-16-6-4-5-15(9-16)25-20(14-10-22-13-23-11-14)21(26)18-12-24-19-8-3-2-7-17(18)19/h2-13,20,24-25H,1H3
InChIKeyLATMOTMVCJOZNX-UHFFFAOYSA-N
XLogP4.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone (CID 86728618) is 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone is COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2cncnc2)c1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone?
The InChIKey is LATMOTMVCJOZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-27-16-6-4-5-15(9-16)25-20(14-10-22-13-23-11-14)21(26)18-12-24-19-8-3-2-7-17(18)19/h2-13,20,24-25H,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone?
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone has a molecular weight of 358.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrimidin-5-ylethanone is sourced from PubChem (CID 86728618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).