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

C27H35NO5 — CID 139488999

IUPAC2-[6-methyl-4-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C27H35NO5/c1-16-9-11-18(12-10-16)22-19-13-14-28(25(31)33-27(6,7)8)20(19)15-17(2)21(22)23(24(29)30)32-26(3,4)5/h9-12,15,23H,13-14H2,1-8H3,(H,29,30)
InChIKeyRJQYHEXWNNXSNP-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.21
Rot. Bonds4

About 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

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 (PubChem CID 139488999) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-methyl-4-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID139488999
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name2-[6-methyl-4-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C27H35NO5/c1-16-9-11-18(12-10-16)22-19-13-14-28(25(31)33-27(6,7)8)20(19)15-17(2)21(22)23(24(29)30)32-26(3,4)5/h9-12,15,23H,13-14H2,1-8H3,(H,29,30)
InChIKeyRJQYHEXWNNXSNP-UHFFFAOYSA-N
XLogP6.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,6-dimethyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221627
(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-[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-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221874
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
(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
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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 158645983
2-[2,6-dimethyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711821
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
(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-(5-fluoro-2-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 153431222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of 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?
The InChIKey is RJQYHEXWNNXSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-16-9-11-18(12-10-16)22-19-13-14-28(25(31)33-27(6,7)8)20(19)15-17(2)21(22)23(24(29)30)32-26(3,4)5/h9-12,15,23H,13-14H2,1-8H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 453.58 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139488999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).