2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid

C30H27F4NO5 — CID 134221855

IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)cc1C(F)(F)F
InChIInChI=1S/C30H27F4NO5/c1-15-11-24-19(8-9-35(24)29(38)17-6-7-25(39-3)22(12-17)30(32,33)34)27(20(15)14-26(36)37)21-13-23(31)28-18(16(21)2)5-4-10-40-28/h6-7,11-13H,4-5,8-10,14H2,1-3H3,(H,36,37)
InChIKeyKZOVYGUDFNQZRC-UHFFFAOYSA-N
MW557.54 g/mol
LogP6.29
Rot. Bonds5

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid (PubChem CID 134221855) has the molecular formula C30H27F4NO5 and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid
PubChem CID134221855
Molecular FormulaC30H27F4NO5
Molecular Weight557.54 g/mol
Exact Mass557.18
IUPAC Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)cc1C(F)(F)F
InChIInChI=1S/C30H27F4NO5/c1-15-11-24-19(8-9-35(24)29(38)17-6-7-25(39-3)22(12-17)30(32,33)34)27(20(15)14-26(36)37)21-13-23(31)28-18(16(21)2)5-4-10-40-28/h6-7,11-13H,4-5,8-10,14H2,1-3H3,(H,36,37)
InChIKeyKZOVYGUDFNQZRC-UHFFFAOYSA-N
XLogP6.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid (CID 134221855) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid is COc1ccc(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The InChIKey is KZOVYGUDFNQZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4NO5/c1-15-11-24-19(8-9-35(24)29(38)17-6-7-25(39-3)22(12-17)30(32,33)34)27(20(15)14-26(36)37)21-13-23(31)28-18(16(21)2)5-4-10-40-28/h6-7,11-13H,4-5,8-10,14H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid has a molecular weight of 557.54 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[4-methoxy-3-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]acetic acid is sourced from PubChem (CID 134221855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).