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

C33H32ClF4NO5 — CID 134221852

IUPAC(2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C33H32ClF4NO5/c1-16-13-25-21(10-11-39(25)30(40)20-9-8-18(34)14-23(20)33(36,37)38)27(26(16)29(31(41)42)44-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-43-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,41,42)/t29-/m0/s1
InChIKeyPJRRXDIRGKWGFY-LJAQVGFWSA-N
MW634.07 g/mol
LogP8.25
Rot. Bonds5

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

(2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134221852) has the molecular formula C33H32ClF4NO5 and a molecular weight of 634.07 g/mol. Its IUPAC name is (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134221852
Molecular FormulaC33H32ClF4NO5
Molecular Weight634.07 g/mol
Exact Mass633.19
IUPAC Name(2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C33H32ClF4NO5/c1-16-13-25-21(10-11-39(25)30(40)20-9-8-18(34)14-23(20)33(36,37)38)27(26(16)29(31(41)42)44-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-43-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,41,42)/t29-/m0/s1
InChIKeyPJRRXDIRGKWGFY-LJAQVGFWSA-N
XLogP8.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.07
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134221852) is (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PJRRXDIRGKWGFY-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H32ClF4NO5/c1-16-13-25-21(10-11-39(25)30(40)20-9-8-18(34)14-23(20)33(36,37)38)27(26(16)29(31(41)42)44-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-43-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,41,42)/t29-/m0/s1.
What are the key properties of (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 634.07 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[4-chloro-2-(trifluoromethyl)benzoyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134221852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).