2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid

C23H24ClFN2O4 — CID 70561100

IUPAC2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid
SMILESCCC(C(=O)O)(c1ccc(Cl)cc1)n1ccc2c(NC(=O)OC(C)(C)C)cc(F)cc21
InChIInChI=1S/C23H24ClFN2O4/c1-5-23(20(28)29,14-6-8-15(24)9-7-14)27-11-10-17-18(12-16(25)13-19(17)27)26-21(30)31-22(2,3)4/h6-13H,5H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyGLPBAUAKKITQMZ-UHFFFAOYSA-N
MW446.91 g/mol
LogP6.02
Rot. Bonds5

About 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid

2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid (PubChem CID 70561100) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid
PubChem CID70561100
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid
SMILESCCC(C(=O)O)(c1ccc(Cl)cc1)n1ccc2c(NC(=O)OC(C)(C)C)cc(F)cc21
InChIInChI=1S/C23H24ClFN2O4/c1-5-23(20(28)29,14-6-8-15(24)9-7-14)27-11-10-17-18(12-16(25)13-19(17)27)26-21(30)31-22(2,3)4/h6-13H,5H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyGLPBAUAKKITQMZ-UHFFFAOYSA-N
XLogP6.02
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid with MolForge

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Related Compounds

tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl] 2-(4-chlorophenyl)-2-methylbutanoate
CID 174693925
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-methylbutanamide
CID 76555707
tert-butyl N-(1-aminoindol-4-yl)carbamate
CID 58607316
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid (CID 70561100) is 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid is CCC(C(=O)O)(c1ccc(Cl)cc1)n1ccc2c(NC(=O)OC(C)(C)C)cc(F)cc21.
What is the InChIKey of 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid?
The InChIKey is GLPBAUAKKITQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-5-23(20(28)29,14-6-8-15(24)9-7-14)27-11-10-17-18(12-16(25)13-19(17)27)26-21(30)31-22(2,3)4/h6-13H,5H2,1-4H3,(H,26,30)(H,28,29).
What are the key properties of 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid?
2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid has a molecular weight of 446.91 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[6-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]indol-1-yl]butanoic acid is sourced from PubChem (CID 70561100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).