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

C29H27F2NO4 — CID 134221826

IUPAC2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1ccc(F)c(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1
InChIInChI=1S/C29H27F2NO4/c1-15-6-7-23(30)22(11-15)29(35)32-9-8-19-25(32)12-16(2)20(14-26(33)34)27(19)21-13-24(31)28-18(17(21)3)5-4-10-36-28/h6-7,11-13H,4-5,8-10,14H2,1-3H3,(H,33,34)
InChIKeyVQMGWGXXBMIJPV-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.71
Rot. Bonds4

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

2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid (PubChem CID 134221826) has the molecular formula C29H27F2NO4 and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
PubChem CID134221826
Molecular FormulaC29H27F2NO4
Molecular Weight491.53 g/mol
Exact Mass491.19
IUPAC Name2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1ccc(F)c(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1
InChIInChI=1S/C29H27F2NO4/c1-15-6-7-23(30)22(11-15)29(35)32-9-8-19-25(32)12-16(2)20(14-26(33)34)27(19)21-13-24(31)28-18(17(21)3)5-4-10-36-28/h6-7,11-13H,4-5,8-10,14H2,1-3H3,(H,33,34)
InChIKeyVQMGWGXXBMIJPV-UHFFFAOYSA-N
XLogP5.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The IUPAC name of 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid (CID 134221826) is 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The canonical SMILES for 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid is Cc1ccc(F)c(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1.
What is the InChIKey of 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The InChIKey is VQMGWGXXBMIJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO4/c1-15-6-7-23(30)22(11-15)29(35)32-9-8-19-25(32)12-16(2)20(14-26(33)34)27(19)21-13-24(31)28-18(17(21)3)5-4-10-36-28/h6-7,11-13H,4-5,8-10,14H2,1-3H3,(H,33,34).
What are the key properties of 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid has a molecular weight of 491.53 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid is sourced from PubChem (CID 134221826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).