8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide

C37H31FN4O5 — CID 118398850

IUPAC8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)Nc3ccccc3)c12
InChIInChI=1S/C37H31FN4O5/c1-37(2,3)42-34(44)22-10-8-9-21(17-22)25-18-26-29(35(45)39-4)32(20-13-15-23(38)16-14-20)47-33(26)28-27(19-40-30(25)28)31(43)36(46)41-24-11-6-5-7-12-24/h5-19,40H,1-4H3,(H,39,45)(H,41,46)(H,42,44)
InChIKeyXUMCCCCLLAANGZ-UHFFFAOYSA-N
MW630.68 g/mol
LogP7.10
Rot. Bonds7

About 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide

8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide (PubChem CID 118398850) has the molecular formula C37H31FN4O5 and a molecular weight of 630.68 g/mol. Its IUPAC name is 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide.

Molecular Properties

Compound Name8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
PubChem CID118398850
Molecular FormulaC37H31FN4O5
Molecular Weight630.68 g/mol
Exact Mass630.23
IUPAC Name8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)Nc3ccccc3)c12
InChIInChI=1S/C37H31FN4O5/c1-37(2,3)42-34(44)22-10-8-9-21(17-22)25-18-26-29(35(45)39-4)32(20-13-15-23(38)16-14-20)47-33(26)28-27(19-40-30(25)28)31(43)36(46)41-24-11-6-5-7-12-24/h5-19,40H,1-4H3,(H,39,45)(H,41,46)(H,42,44)
InChIKeyXUMCCCCLLAANGZ-UHFFFAOYSA-N
XLogP7.10
TPSA133.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 57.10
H-Bond Donors ≤ 54
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 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?
The IUPAC name of 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide (CID 118398850) is 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide.
What is the SMILES notation for 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?
The canonical SMILES for 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)Nc3ccccc3)c12.
What is the InChIKey of 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?
The InChIKey is XUMCCCCLLAANGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O5/c1-37(2,3)42-34(44)22-10-8-9-21(17-22)25-18-26-29(35(45)39-4)32(20-13-15-23(38)16-14-20)47-33(26)28-27(19-40-30(25)28)31(43)36(46)41-24-11-6-5-7-12-24/h5-19,40H,1-4H3,(H,39,45)(H,41,46)(H,42,44).
What are the key properties of 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?
8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide has a molecular weight of 630.68 g/mol, XLogP of 7.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-anilino-2-oxoacetyl)-5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide is sourced from PubChem (CID 118398850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).