4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

C22H21Cl2N3O4 — CID 155517974

IUPAC4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCONC(=O)Cc1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1
InChIInChI=1S/C22H21Cl2N3O4/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-31-12-22)14-5-3-13(4-6-14)9-19(28)26-30-2/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyPLXFEKXUZHVCCT-UHFFFAOYSA-N
MW462.33 g/mol
LogP3.36
Rot. Bonds6

About 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (PubChem CID 155517974) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
PubChem CID155517974
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCONC(=O)Cc1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1
InChIInChI=1S/C22H21Cl2N3O4/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-31-12-22)14-5-3-13(4-6-14)9-19(28)26-30-2/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyPLXFEKXUZHVCCT-UHFFFAOYSA-N
XLogP3.36
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (CID 155517974) is 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is CONC(=O)Cc1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1.
What is the InChIKey of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The InChIKey is PLXFEKXUZHVCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-31-12-22)14-5-3-13(4-6-14)9-19(28)26-30-2/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 462.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 155517974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).