2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid

C36H33FN2O3 — CID 157168346

IUPAC2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
SMILESCc1ccc2cc(-c3ccc(Cn4ccc5c(F)ccc(C(=O)CC6CC7(CC(CC(=O)O)C7)C6)c54)cc3)ccc2n1
InChIInChI=1S/C36H33FN2O3/c1-22-2-5-28-16-27(8-11-32(28)38-22)26-6-3-23(4-7-26)21-39-13-12-29-31(37)10-9-30(35(29)39)33(40)14-24-17-36(18-24)19-25(20-36)15-34(41)42/h2-13,16,24-25H,14-15,17-21H2,1H3,(H,41,42)
InChIKeyANEFFVVLEVWWHU-UHFFFAOYSA-N
MW560.67 g/mol
LogP8.21
Rot. Bonds8

About 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid

2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid (PubChem CID 157168346) has the molecular formula C36H33FN2O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
PubChem CID157168346
Molecular FormulaC36H33FN2O3
Molecular Weight560.67 g/mol
Exact Mass560.25
IUPAC Name2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
SMILESCc1ccc2cc(-c3ccc(Cn4ccc5c(F)ccc(C(=O)CC6CC7(CC(CC(=O)O)C7)C6)c54)cc3)ccc2n1
InChIInChI=1S/C36H33FN2O3/c1-22-2-5-28-16-27(8-11-32(28)38-22)26-6-3-23(4-7-26)21-39-13-12-29-31(37)10-9-30(35(29)39)33(40)14-24-17-36(18-24)19-25(20-36)15-34(41)42/h2-13,16,24-25H,14-15,17-21H2,1H3,(H,41,42)
InChIKeyANEFFVVLEVWWHU-UHFFFAOYSA-N
XLogP8.21
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
The IUPAC name of 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid (CID 157168346) is 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid is Cc1ccc2cc(-c3ccc(Cn4ccc5c(F)ccc(C(=O)CC6CC7(CC(CC(=O)O)C7)C6)c54)cc3)ccc2n1.
What is the InChIKey of 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
The InChIKey is ANEFFVVLEVWWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O3/c1-22-2-5-28-16-27(8-11-32(28)38-22)26-6-3-23(4-7-26)21-39-13-12-29-31(37)10-9-30(35(29)39)33(40)14-24-17-36(18-24)19-25(20-36)15-34(41)42/h2-13,16,24-25H,14-15,17-21H2,1H3,(H,41,42).
What are the key properties of 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid has a molecular weight of 560.67 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-fluoro-1-[[4-(2-methylquinolin-6-yl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid is sourced from PubChem (CID 157168346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).