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

C31H31NO4 — CID 59066130

IUPAC3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(C(=O)C4CC4)ccc32)c1
InChIInChI=1S/C31H31NO4/c1-31(2,3)23-13-10-20(11-14-23)27-25-17-22(29(33)21-8-9-21)12-15-26(25)32(28(27)30(34)35)18-19-6-5-7-24(16-19)36-4/h5-7,10-17,21H,8-9,18H2,1-4H3,(H,34,35)
InChIKeyWOCVFNNELQWQPW-UHFFFAOYSA-N
MW481.59 g/mol
LogP6.95
Rot. Bonds7

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

3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 59066130) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID59066130
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(C(=O)C4CC4)ccc32)c1
InChIInChI=1S/C31H31NO4/c1-31(2,3)23-13-10-20(11-14-23)27-25-17-22(29(33)21-8-9-21)12-15-26(25)32(28(27)30(34)35)18-19-6-5-7-24(16-19)36-4/h5-7,10-17,21H,8-9,18H2,1-4H3,(H,34,35)
InChIKeyWOCVFNNELQWQPW-UHFFFAOYSA-N
XLogP6.95
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
5-(carboxymethoxy)-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10278700
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22676794
N-[2-acetyl-3-(4-tert-butylphenyl)-1-[(3-methoxyphenyl)methyl]indol-7-yl]cyclopropanecarboxamide
CID 59066187
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158280115
3-[4-(cyclohexylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 160556756
3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
CID 24947095
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
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 142136236

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 59066130) is 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(C(=O)C4CC4)ccc32)c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is WOCVFNNELQWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-31(2,3)23-13-10-20(11-14-23)27-25-17-22(29(33)21-8-9-21)12-15-26(25)32(28(27)30(34)35)18-19-6-5-7-24(16-19)36-4/h5-7,10-17,21H,8-9,18H2,1-4H3,(H,34,35).
What are the key properties of 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 481.59 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 59066130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).