2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid

C29H29NO6 — CID 46241320

IUPAC2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3ccccc3OC)c3cc(OC(C)(C)C(=O)O)ccc23)cc1
InChIInChI=1S/C29H29NO6/c1-18-26(27(31)19-10-12-21(34-4)13-11-19)23-15-14-22(36-29(2,3)28(32)33)16-24(23)30(18)17-20-8-6-7-9-25(20)35-5/h6-16H,17H2,1-5H3,(H,32,33)
InChIKeySLVOVBIPIVBRCK-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.49
Rot. Bonds9

About 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid

2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid (PubChem CID 46241320) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid
PubChem CID46241320
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3ccccc3OC)c3cc(OC(C)(C)C(=O)O)ccc23)cc1
InChIInChI=1S/C29H29NO6/c1-18-26(27(31)19-10-12-21(34-4)13-11-19)23-15-14-22(36-29(2,3)28(32)33)16-24(23)30(18)17-20-8-6-7-9-25(20)35-5/h6-16H,17H2,1-5H3,(H,32,33)
InChIKeySLVOVBIPIVBRCK-UHFFFAOYSA-N
XLogP5.49
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 10053047
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
2-[1-(2-cyclohexylethyl)-3-(4-methoxybenzoyl)-2-methylindol-6-yl]oxy-2-methylpropanoic acid
CID 46241414
sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 162310873
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371
2-[(2-methoxyphenyl)methyl]isoindole-5-carboxylic acid
CID 82163637
(1-butyl-6-methoxy-2-methylindol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 45271275
2-[[6-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]oxy]-2-methylpropanoic acid
CID 10459733
2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetic acid
CID 67982164
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25166141

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid (CID 46241320) is 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3ccccc3OC)c3cc(OC(C)(C)C(=O)O)ccc23)cc1.
What is the InChIKey of 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid?
The InChIKey is SLVOVBIPIVBRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-18-26(27(31)19-10-12-21(34-4)13-11-19)23-15-14-22(36-29(2,3)28(32)33)16-24(23)30(18)17-20-8-6-7-9-25(20)35-5/h6-16H,17H2,1-5H3,(H,32,33).
What are the key properties of 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid?
2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid has a molecular weight of 487.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxybenzoyl)-1-[(2-methoxyphenyl)methyl]-2-methylindol-6-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 46241320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).