3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid

C34H31NO5 — CID 22676794

IUPAC3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(OCC4CC4)cc3)c3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/C34H31NO5/c1-38-28-9-5-8-25(18-28)20-35-31-17-16-29(40-21-23-6-3-2-4-7-23)19-30(31)32(33(35)34(36)37)26-12-14-27(15-13-26)39-22-24-10-11-24/h2-9,12-19,24H,10-11,20-22H2,1H3,(H,36,37)
InChIKeyAEEANUSVJSRDIR-UHFFFAOYSA-N
MW533.62 g/mol
LogP7.43
Rot. Bonds11

About 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid

3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 22676794) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
PubChem CID22676794
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(OCC4CC4)cc3)c3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/C34H31NO5/c1-38-28-9-5-8-25(18-28)20-35-31-17-16-29(40-21-23-6-3-2-4-7-23)19-30(31)32(33(35)34(36)37)26-12-14-27(15-13-26)39-22-24-10-11-24/h2-9,12-19,24H,10-11,20-22H2,1H3,(H,36,37)
InChIKeyAEEANUSVJSRDIR-UHFFFAOYSA-N
XLogP7.43
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid with MolForge

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Related Compounds

5-(carboxymethoxy)-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10278700
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
CID 10119223
1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
CID 59066246
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid
CID 67621948
[3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indol-2-yl]methanol
CID 142136286
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid
CID 142136243
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
CID 21479351
ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
CID 22676836
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid (CID 22676794) is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-c3ccc(OCC4CC4)cc3)c3cc(OCc4ccccc4)ccc32)c1.
What is the InChIKey of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is AEEANUSVJSRDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO5/c1-38-28-9-5-8-25(18-28)20-35-31-17-16-29(40-21-23-6-3-2-4-7-23)19-30(31)32(33(35)34(36)37)26-12-14-27(15-13-26)39-22-24-10-11-24/h2-9,12-19,24H,10-11,20-22H2,1H3,(H,36,37).
What are the key properties of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid?
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 533.62 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 22676794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).