1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid

C29H25NO5 — CID 25099970

IUPAC1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(OCCOc3cccc4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C29H25NO5/c1-33-22-15-13-20(14-16-22)19-30-25-11-5-4-10-24(25)28(27(30)29(31)32)35-18-17-34-26-12-6-8-21-7-2-3-9-23(21)26/h2-16H,17-19H2,1H3,(H,31,32)
InChIKeyWBWXOUBFGMTXGH-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.01
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid

1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid (PubChem CID 25099970) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid
PubChem CID25099970
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(OCCOc3cccc4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C29H25NO5/c1-33-22-15-13-20(14-16-22)19-30-25-11-5-4-10-24(25)28(27(30)29(31)32)35-18-17-34-26-12-6-8-21-7-2-3-9-23(21)26/h2-16H,17-19H2,1H3,(H,31,32)
InChIKeyWBWXOUBFGMTXGH-UHFFFAOYSA-N
XLogP6.01
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.01
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

1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylic acid
CID 25099971
ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate
CID 67317486
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
CID 67315494
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid (CID 25099970) is 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(OCCOc3cccc4ccccc34)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid?
The InChIKey is WBWXOUBFGMTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c1-33-22-15-13-20(14-16-22)19-30-25-11-5-4-10-24(25)28(27(30)29(31)32)35-18-17-34-26-12-6-8-21-7-2-3-9-23(21)26/h2-16H,17-19H2,1H3,(H,31,32).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 25099970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).