5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid

C28H24N2O2 — CID 68699988

IUPAC5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)cc(C(=O)O)n3-c2cnc3ccccc3c2)cc1
InChIInChI=1S/C28H24N2O2/c1-28(2,3)22-11-8-18(9-12-22)19-10-13-25-21(14-19)16-26(27(31)32)30(25)23-15-20-6-4-5-7-24(20)29-17-23/h4-17H,1-3H3,(H,31,32)
InChIKeyKGCVXIGNWKPXQU-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.84
Rot. Bonds3

About 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid

5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid (PubChem CID 68699988) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid
PubChem CID68699988
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)cc(C(=O)O)n3-c2cnc3ccccc3c2)cc1
InChIInChI=1S/C28H24N2O2/c1-28(2,3)22-11-8-18(9-12-22)19-10-13-25-21(14-19)16-26(27(31)32)30(25)23-15-20-6-4-5-7-24(20)29-17-23/h4-17H,1-3H3,(H,31,32)
InChIKeyKGCVXIGNWKPXQU-UHFFFAOYSA-N
XLogP6.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid
CID 68695597
5-(4-tert-butylphenyl)-1-[5-(cyclopentylamino)-2-pyridinyl]indole-2-carboxylic acid
CID 68698795
N-(4-tert-butylphenyl)-4-quinolin-3-ylbenzamide
CID 58639670
1-(4-propan-2-yloxyphenyl)-5-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
CID 68718953
9-quinolin-3-ylcarbazole
CID 138984974
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
4-quinolin-3-ylpiperazine-1-carboxylic acid
CID 69402111
3,3-dimethyl-1-quinolin-3-ylbutan-1-one
CID 63892352
2-hydroxy-2-methyl-1-quinolin-3-ylpropan-1-one
CID 103446227
3-(4-quinolin-3-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293562
methyl 1-quinolin-3-ylazetidine-2-carboxylate
CID 112581415
3-[5-(6-phenylnaphthalen-2-yl)-2-pyridinyl]quinoline
CID 170293247

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid (CID 68699988) is 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid is CC(C)(C)c1ccc(-c2ccc3c(c2)cc(C(=O)O)n3-c2cnc3ccccc3c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid?
The InChIKey is KGCVXIGNWKPXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-28(2,3)22-11-8-18(9-12-22)19-10-13-25-21(14-19)16-26(27(31)32)30(25)23-15-20-6-4-5-7-24(20)29-17-23/h4-17H,1-3H3,(H,31,32).
What are the key properties of 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid?
5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid is sourced from PubChem (CID 68699988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).