4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid

C19H17ClF2N2O2 — CID 121447465

IUPAC4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-n2ccc3cccc(Cl)c32)cc1F
InChIInChI=1S/C19H17ClF2N2O2/c1-23(8-3-6-17(25)26)19-15(21)10-13(11-16(19)22)24-9-7-12-4-2-5-14(20)18(12)24/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,25,26)
InChIKeyYQQXCHHYEFRVMK-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.86
Rot. Bonds6

About 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447465) has the molecular formula C19H17ClF2N2O2 and a molecular weight of 378.81 g/mol. Its IUPAC name is 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447465
Molecular FormulaC19H17ClF2N2O2
Molecular Weight378.81 g/mol
Exact Mass378.09
IUPAC Name4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-n2ccc3cccc(Cl)c32)cc1F
InChIInChI=1S/C19H17ClF2N2O2/c1-23(8-3-6-17(25)26)19-15(21)10-13(11-16(19)22)24-9-7-12-4-2-5-14(20)18(12)24/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,25,26)
InChIKeyYQQXCHHYEFRVMK-UHFFFAOYSA-N
XLogP4.86
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447465) is 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-n2ccc3cccc(Cl)c32)cc1F.
What is the InChIKey of 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is YQQXCHHYEFRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O2/c1-23(8-3-6-17(25)26)19-15(21)10-13(11-16(19)22)24-9-7-12-4-2-5-14(20)18(12)24/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,25,26).
What are the key properties of 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 378.81 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloroindol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).