[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate

C24H16Cl2FN3O4 — CID 15429129

IUPAC[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)c(C(=O)C(=O)Nc1c(Cl)cncc1Cl)cn2Cc1ccc(F)cc1
InChIInChI=1S/C24H16Cl2FN3O4/c1-13(31)34-16-6-7-21-17(8-16)18(12-30(21)11-14-2-4-15(27)5-3-14)23(32)24(33)29-22-19(25)9-28-10-20(22)26/h2-10,12H,11H2,1H3,(H,28,29,33)
InChIKeyPBXIGAYRBNHMFW-UHFFFAOYSA-N
MW500.31 g/mol
LogP5.28
Rot. Bonds6

About [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate

[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate (PubChem CID 15429129) has the molecular formula C24H16Cl2FN3O4 and a molecular weight of 500.31 g/mol. Its IUPAC name is [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
PubChem CID15429129
Molecular FormulaC24H16Cl2FN3O4
Molecular Weight500.31 g/mol
Exact Mass499.05
IUPAC Name[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)c(C(=O)C(=O)Nc1c(Cl)cncc1Cl)cn2Cc1ccc(F)cc1
InChIInChI=1S/C24H16Cl2FN3O4/c1-13(31)34-16-6-7-21-17(8-16)18(12-30(21)11-14-2-4-15(27)5-3-14)23(32)24(33)29-22-19(25)9-28-10-20(22)26/h2-10,12H,11H2,1H3,(H,28,29,33)
InChIKeyPBXIGAYRBNHMFW-UHFFFAOYSA-N
XLogP5.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate?
The IUPAC name of [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate (CID 15429129) is [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate.
What is the SMILES notation for [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate?
The canonical SMILES for [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate is CC(=O)Oc1ccc2c(c1)c(C(=O)C(=O)Nc1c(Cl)cncc1Cl)cn2Cc1ccc(F)cc1.
What is the InChIKey of [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate?
The InChIKey is PBXIGAYRBNHMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN3O4/c1-13(31)34-16-6-7-21-17(8-16)18(12-30(21)11-14-2-4-15(27)5-3-14)23(32)24(33)29-22-19(25)9-28-10-20(22)26/h2-10,12H,11H2,1H3,(H,28,29,33).
What are the key properties of [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate?
[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate has a molecular weight of 500.31 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate is sourced from PubChem (CID 15429129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).