2-[1-(2-chloro-3-methylbenzoyl)-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

C33H35ClFNO5 — CID 153431133

IUPAC2-[1-(2-chloro-3-methylbenzoyl)-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
SMILESCc1cccc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1Cl
InChIInChI=1S/C33H35ClFNO5/c1-17-9-7-10-22(28(17)34)31(37)36-13-12-21-25(36)15-18(2)26(30(32(38)39)41-33(4,5)6)27(21)23-16-24(35)29-20(19(23)3)11-8-14-40-29/h7,9-10,15-16,30H,8,11-14H2,1-6H3,(H,38,39)
InChIKeyWFHIDXLUTOAVEZ-UHFFFAOYSA-N
MW580.10 g/mol
LogP7.54
Rot. Bonds5

About 2-[1-(2-chloro-3-methylbenzoyl)-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

2-[1-(2-chloro-3-methylbenzoyl)-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 153431133) has the molecular formula C33H35ClFNO5 and a molecular weight of 580.10 g/mol. Its IUPAC name is 2-[1-(2-chloro-3-methylbenzoyl)-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 Name2-[1-(2-chloro-3-methylbenzoyl)-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 CID153431133
Molecular FormulaC33H35ClFNO5
Molecular Weight580.10 g/mol
Exact Mass579.22
IUPAC Name2-[1-(2-chloro-3-methylbenzoyl)-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
SMILESCc1cccc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1Cl
InChIInChI=1S/C33H35ClFNO5/c1-17-9-7-10-22(28(17)34)31(37)36-13-12-21-25(36)15-18(2)26(30(32(38)39)41-33(4,5)6)27(21)23-16-24(35)29-20(19(23)3)11-8-14-40-29/h7,9-10,15-16,30H,8,11-14H2,1-6H3,(H,38,39)
InChIKeyWFHIDXLUTOAVEZ-UHFFFAOYSA-N
XLogP7.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-chloro-3-methylbenzoyl)-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-3-methylbenzoyl)-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 2-[1-(2-chloro-3-methylbenzoyl)-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 153431133) is 2-[1-(2-chloro-3-methylbenzoyl)-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 2-[1-(2-chloro-3-methylbenzoyl)-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 2-[1-(2-chloro-3-methylbenzoyl)-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 Cc1cccc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1Cl.
What is the InChIKey of 2-[1-(2-chloro-3-methylbenzoyl)-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 WFHIDXLUTOAVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFNO5/c1-17-9-7-10-22(28(17)34)31(37)36-13-12-21-25(36)15-18(2)26(30(32(38)39)41-33(4,5)6)27(21)23-16-24(35)29-20(19(23)3)11-8-14-40-29/h7,9-10,15-16,30H,8,11-14H2,1-6H3,(H,38,39).
What are the key properties of 2-[1-(2-chloro-3-methylbenzoyl)-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?
2-[1-(2-chloro-3-methylbenzoyl)-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 580.10 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-3-methylbenzoyl)-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 153431133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).