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

C29H37NO4 — CID 134221802

IUPAC2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-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)C2CCCCC2)CC3)cc1
InChIInChI=1S/C29H37NO4/c1-18-11-13-20(14-12-18)25-22-15-16-30(27(31)21-9-7-6-8-10-21)23(22)17-19(2)24(25)26(28(32)33)34-29(3,4)5/h11-14,17,21,26H,6-10,15-16H2,1-5H3,(H,32,33)
InChIKeyONYYOGLYQYMNHI-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.38
Rot. Bonds5

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

2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134221802) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134221802
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-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)C2CCCCC2)CC3)cc1
InChIInChI=1S/C29H37NO4/c1-18-11-13-20(14-12-18)25-22-15-16-30(27(31)21-9-7-6-8-10-21)23(22)17-19(2)24(25)26(28(32)33)34-29(3,4)5/h11-14,17,21,26H,6-10,15-16H2,1-5H3,(H,32,33)
InChIKeyONYYOGLYQYMNHI-UHFFFAOYSA-N
XLogP6.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
(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-(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
2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379587
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379287
2-[2-(2-cyclohexylacetyl)-5,8-dimethyl-6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379508
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648409
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187754
(2S)-2-[3-cyclopentyl-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583915

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134221802) is 2-[1-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-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)C2CCCCC2)CC3)cc1.
What is the InChIKey of 2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ONYYOGLYQYMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-18-11-13-20(14-12-18)25-22-15-16-30(27(31)21-9-7-6-8-10-21)23(22)17-19(2)24(25)26(28(32)33)34-29(3,4)5/h11-14,17,21,26H,6-10,15-16H2,1-5H3,(H,32,33).
What are the key properties of 2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 463.62 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134221802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).