3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C31H30F3NO3 — CID 24946919

IUPAC3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2c(C(=O)O)n(Cc3cc(OCC4CC4)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C31H30F3NO3/c1-30(2,3)22-12-10-21(11-13-22)27-25-6-4-5-7-26(25)35(28(27)29(36)37)17-20-14-23(31(32,33)34)16-24(15-20)38-18-19-8-9-19/h4-7,10-16,19H,8-9,17-18H2,1-3H3,(H,36,37)
InChIKeyVHAWJLNWNWRIGK-UHFFFAOYSA-N
MW521.58 g/mol
LogP8.16
Rot. Bonds7

About 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 24946919) has the molecular formula C31H30F3NO3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID24946919
Molecular FormulaC31H30F3NO3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2c(C(=O)O)n(Cc3cc(OCC4CC4)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C31H30F3NO3/c1-30(2,3)22-12-10-21(11-13-22)27-25-6-4-5-7-26(25)35(28(27)29(36)37)17-20-14-23(31(32,33)34)16-24(15-20)38-18-19-8-9-19/h4-7,10-16,19H,8-9,17-18H2,1-3H3,(H,36,37)
InChIKeyVHAWJLNWNWRIGK-UHFFFAOYSA-N
XLogP8.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 24946919) is 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is CC(C)(C)c1ccc(-c2c(C(=O)O)n(Cc3cc(OCC4CC4)cc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is VHAWJLNWNWRIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO3/c1-30(2,3)22-12-10-21(11-13-22)27-25-6-4-5-7-26(25)35(28(27)29(36)37)17-20-14-23(31(32,33)34)16-24(15-20)38-18-19-8-9-19/h4-7,10-16,19H,8-9,17-18H2,1-3H3,(H,36,37).
What are the key properties of 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 521.58 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 24946919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).