3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid

C36H37NO5 — CID 24947095

IUPAC3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
SMILESCOCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCc2ccccc2)c1
InChIInChI=1S/C36H37NO5/c1-36(2,3)28-16-14-27(15-17-28)33-31-12-8-9-13-32(31)37(34(33)35(38)39)23-26-20-29(41-19-18-40-4)22-30(21-26)42-24-25-10-6-5-7-11-25/h5-17,20-22H,18-19,23-24H2,1-4H3,(H,38,39)
InChIKeyRSHTXMDANLWUKX-UHFFFAOYSA-N
MW563.69 g/mol
LogP7.96
Rot. Bonds11

About 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid

3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid (PubChem CID 24947095) has the molecular formula C36H37NO5 and a molecular weight of 563.69 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
PubChem CID24947095
Molecular FormulaC36H37NO5
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Name3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
SMILESCOCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCc2ccccc2)c1
InChIInChI=1S/C36H37NO5/c1-36(2,3)28-16-14-27(15-17-28)33-31-12-8-9-13-32(31)37(34(33)35(38)39)23-26-20-29(41-19-18-40-4)22-30(21-26)42-24-25-10-6-5-7-11-25/h5-17,20-22H,18-19,23-24H2,1-4H3,(H,38,39)
InChIKeyRSHTXMDANLWUKX-UHFFFAOYSA-N
XLogP7.96
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid
CID 24946221
ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22676794
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
CID 59494010
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid
CID 67621948
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione
CID 102217516
5,12-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione
CID 102217512

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid (CID 24947095) is 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid is COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCc2ccccc2)c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid?
The InChIKey is RSHTXMDANLWUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO5/c1-36(2,3)28-16-14-27(15-17-28)33-31-12-8-9-13-32(31)37(34(33)35(38)39)23-26-20-29(41-19-18-40-4)22-30(21-26)42-24-25-10-6-5-7-11-25/h5-17,20-22H,18-19,23-24H2,1-4H3,(H,38,39).
What are the key properties of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid?
3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid has a molecular weight of 563.69 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 24947095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).