7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid

C32H32N2O6 — CID 166734569

IUPAC7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid
SMILESCc1ccc(OCC(C)(C)c2cc(OCc3ccccc3)cc3cc(C(=O)O)n(C)c23)c2c1cc(C(=O)O)n2C
InChIInChI=1S/C32H32N2O6/c1-19-11-12-27(29-23(19)16-26(31(37)38)34(29)5)40-18-32(2,3)24-15-22(39-17-20-9-7-6-8-10-20)13-21-14-25(30(35)36)33(4)28(21)24/h6-16H,17-18H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyLUZWZBRWMRKSCD-UHFFFAOYSA-N
MW540.62 g/mol
LogP6.31
Rot. Bonds9

About 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid

7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid (PubChem CID 166734569) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid
PubChem CID166734569
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid
SMILESCc1ccc(OCC(C)(C)c2cc(OCc3ccccc3)cc3cc(C(=O)O)n(C)c23)c2c1cc(C(=O)O)n2C
InChIInChI=1S/C32H32N2O6/c1-19-11-12-27(29-23(19)16-26(31(37)38)34(29)5)40-18-32(2,3)24-15-22(39-17-20-9-7-6-8-10-20)13-21-14-25(30(35)36)33(4)28(21)24/h6-16H,17-18H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyLUZWZBRWMRKSCD-UHFFFAOYSA-N
XLogP6.31
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid with MolForge

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Related Compounds

1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
CID 145364314
1,7-dimethyl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid
CID 170299537
ethane;1-methyl-7-propan-2-yl-5-(pyridin-3-ylmethoxy)indole-2-carboxylic acid
CID 145364108
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
2,7-dimethyl-5-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 163379686
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
ethyl 1,4-dimethyl-7-(pyridin-2-ylmethoxy)indole-2-carboxylate
CID 21194412
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
methyl 5-methoxy-1-methyl-4-phenylmethoxyindole-2-carboxylate
CID 10404037
1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid
CID 174277455
1-methyl-4-(trifluoromethyl)-7-[(1-trityltetrazol-5-yl)methoxy]indole-2-carboxylic acid
CID 21194492
4-methyl-3-(phenylmethoxymethoxy)benzoic acid
CID 102939348

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid?
The IUPAC name of 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid (CID 166734569) is 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid.
What is the SMILES notation for 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid?
The canonical SMILES for 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid is Cc1ccc(OCC(C)(C)c2cc(OCc3ccccc3)cc3cc(C(=O)O)n(C)c23)c2c1cc(C(=O)O)n2C.
What is the InChIKey of 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid?
The InChIKey is LUZWZBRWMRKSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-19-11-12-27(29-23(19)16-26(31(37)38)34(29)5)40-18-32(2,3)24-15-22(39-17-20-9-7-6-8-10-20)13-21-14-25(30(35)36)33(4)28(21)24/h6-16H,17-18H2,1-5H3,(H,35,36)(H,37,38).
What are the key properties of 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid?
7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-carboxy-1-methyl-5-phenylmethoxyindol-7-yl)-2-methylpropoxy]-1,4-dimethylindole-2-carboxylic acid is sourced from PubChem (CID 166734569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).