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

C28H24F3NO4 — CID 134221828

IUPAC2-[1-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1CC(=O)O)CCN2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C28H24F3NO4/c1-14-8-24-20(5-6-32(24)28(35)16-9-17(29)11-18(30)10-16)26(21(14)13-25(33)34)22-12-23(31)27-19(15(22)2)4-3-7-36-27/h8-12H,3-7,13H2,1-2H3,(H,33,34)
InChIKeyIFMUAYDPABVOBI-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.54
Rot. Bonds4

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

2-[1-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid (PubChem CID 134221828) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[1-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
PubChem CID134221828
Molecular FormulaC28H24F3NO4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name2-[1-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1CC(=O)O)CCN2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C28H24F3NO4/c1-14-8-24-20(5-6-32(24)28(35)16-9-17(29)11-18(30)10-16)26(21(14)13-25(33)34)22-12-23(31)27-19(15(22)2)4-3-7-36-27/h8-12H,3-7,13H2,1-2H3,(H,33,34)
InChIKeyIFMUAYDPABVOBI-UHFFFAOYSA-N
XLogP5.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid (CID 134221828) is 2-[1-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-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-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid is Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1CC(=O)O)CCN2C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[1-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The InChIKey is IFMUAYDPABVOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4/c1-14-8-24-20(5-6-32(24)28(35)16-9-17(29)11-18(30)10-16)26(21(14)13-25(33)34)22-12-23(31)27-19(15(22)2)4-3-7-36-27/h8-12H,3-7,13H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
2-[1-(3,5-difluorobenzoyl)-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 495.50 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-difluorobenzoyl)-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 134221828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).