2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31F2NO5 — CID 139488968

IUPAC2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N1CCc2c1cc(C)c(C(OC(C)(C)C)C(=O)O)c2-c1ccc(C)cc1
InChIInChI=1S/C30H31F2NO5/c1-16-7-9-18(10-8-16)24-19-13-14-33(28(34)25-20(31)11-12-21(32)26(25)37-6)22(19)15-17(2)23(24)27(29(35)36)38-30(3,4)5/h7-12,15,27H,13-14H2,1-6H3,(H,35,36)
InChIKeySFBFDRVWJMEOCY-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.40
Rot. Bonds6

About 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 139488968) has the molecular formula C30H31F2NO5 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID139488968
Molecular FormulaC30H31F2NO5
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N1CCc2c1cc(C)c(C(OC(C)(C)C)C(=O)O)c2-c1ccc(C)cc1
InChIInChI=1S/C30H31F2NO5/c1-16-7-9-18(10-8-16)24-19-13-14-33(28(34)25-20(31)11-12-21(32)26(25)37-6)22(19)15-17(2)23(24)27(29(35)36)38-30(3,4)5/h7-12,15,27H,13-14H2,1-6H3,(H,35,36)
InChIKeySFBFDRVWJMEOCY-UHFFFAOYSA-N
XLogP6.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221874
(2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221533
(2S)-2-[1-(3-fluoro-4-methylbenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221640
2-[6-methyl-4-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 139488999
2-[1,6-dimethyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221627
2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221802
(2S)-2-[1-(2-fluoro-5-methoxybenzoyl)-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 134208919
2-[1-(2,6-dimethoxybenzoyl)-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 153431207
2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134208880
(2S)-2-[1-(5-chloro-2-fluorobenzoyl)-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 134221685
2-[1-(4-fluoro-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 153431211
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(4-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 139488986

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 139488968) is 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1c(F)ccc(F)c1C(=O)N1CCc2c1cc(C)c(C(OC(C)(C)C)C(=O)O)c2-c1ccc(C)cc1.
What is the InChIKey of 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SFBFDRVWJMEOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2NO5/c1-16-7-9-18(10-8-16)24-19-13-14-33(28(34)25-20(31)11-12-21(32)26(25)37-6)22(19)15-17(2)23(24)27(29(35)36)38-30(3,4)5/h7-12,15,27H,13-14H2,1-6H3,(H,35,36).
What are the key properties of 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 523.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-difluoro-2-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 139488968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).