2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid

C31H28FN3O6 — CID 123332185

IUPAC2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(O)C(=O)O)c12
InChIInChI=1S/C31H28FN3O6/c1-31(2,3)35-28(37)17-7-5-6-16(12-17)19-13-20-23(29(38)33-4)26(15-8-10-18(32)11-9-15)41-27(20)22-21(14-34-24(19)22)25(36)30(39)40/h5-14,25,34,36H,1-4H3,(H,33,38)(H,35,37)(H,39,40)
InChIKeyRANVJIIRGKVSJV-UHFFFAOYSA-N
MW557.58 g/mol
LogP5.39
Rot. Bonds6

About 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid

2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid (PubChem CID 123332185) has the molecular formula C31H28FN3O6 and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid
PubChem CID123332185
Molecular FormulaC31H28FN3O6
Molecular Weight557.58 g/mol
Exact Mass557.20
IUPAC Name2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(O)C(=O)O)c12
InChIInChI=1S/C31H28FN3O6/c1-31(2,3)35-28(37)17-7-5-6-16(12-17)19-13-20-23(29(38)33-4)26(15-8-10-18(32)11-9-15)41-27(20)22-21(14-34-24(19)22)25(36)30(39)40/h5-14,25,34,36H,1-4H3,(H,33,38)(H,35,37)(H,39,40)
InChIKeyRANVJIIRGKVSJV-UHFFFAOYSA-N
XLogP5.39
TPSA144.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid (CID 123332185) is 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(O)C(=O)O)c12.
What is the InChIKey of 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid?
The InChIKey is RANVJIIRGKVSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O6/c1-31(2,3)35-28(37)17-7-5-6-16(12-17)19-13-20-23(29(38)33-4)26(15-8-10-18(32)11-9-15)41-27(20)22-21(14-34-24(19)22)25(36)30(39)40/h5-14,25,34,36H,1-4H3,(H,33,38)(H,35,37)(H,39,40).
What are the key properties of 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid?
2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid has a molecular weight of 557.58 g/mol, XLogP of 5.39, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 123332185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).