2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid

C24H21FN2O6 — CID 135267703

IUPAC2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid
SMILESCNC(=O)c1c(Cc2ccc(F)cc2)oc2c1cc(OC(C)C)c1[nH]cc(C(=O)C(=O)O)c12
InChIInChI=1S/C24H21FN2O6/c1-11(2)32-17-9-14-18(23(29)26-3)16(8-12-4-6-13(25)7-5-12)33-22(14)19-15(10-27-20(17)19)21(28)24(30)31/h4-7,9-11,27H,8H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyMEWMPQSHLMTTDI-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.06
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid

2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid (PubChem CID 135267703) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid
PubChem CID135267703
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid
SMILESCNC(=O)c1c(Cc2ccc(F)cc2)oc2c1cc(OC(C)C)c1[nH]cc(C(=O)C(=O)O)c12
InChIInChI=1S/C24H21FN2O6/c1-11(2)32-17-9-14-18(23(29)26-3)16(8-12-4-6-13(25)7-5-12)33-22(14)19-15(10-27-20(17)19)21(28)24(30)31/h4-7,9-11,27H,8H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyMEWMPQSHLMTTDI-UHFFFAOYSA-N
XLogP4.06
TPSA121.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid (CID 135267703) is 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid is CNC(=O)c1c(Cc2ccc(F)cc2)oc2c1cc(OC(C)C)c1[nH]cc(C(=O)C(=O)O)c12.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid?
The InChIKey is MEWMPQSHLMTTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6/c1-11(2)32-17-9-14-18(23(29)26-3)16(8-12-4-6-13(25)7-5-12)33-22(14)19-15(10-27-20(17)19)21(28)24(30)31/h4-7,9-11,27H,8H2,1-3H3,(H,26,29)(H,30,31).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid?
2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid has a molecular weight of 452.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid is sourced from PubChem (CID 135267703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).