2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid

C21H22ClNO3 — CID 3537628

IUPAC2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CC(=O)O
InChIInChI=1S/C21H22ClNO3/c1-21(2,3)12-5-7-17-14(9-12)15(11-19(24)25)20(23-17)16-10-13(22)6-8-18(16)26-4/h5-10,23H,11H2,1-4H3,(H,24,25)
InChIKeyYHCVGHJMXWYCFN-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.42
Rot. Bonds4

About 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid

2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3537628) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3537628
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CC(=O)O
InChIInChI=1S/C21H22ClNO3/c1-21(2,3)12-5-7-17-14(9-12)15(11-19(24)25)20(23-17)16-10-13(22)6-8-18(16)26-4/h5-10,23H,11H2,1-4H3,(H,24,25)
InChIKeyYHCVGHJMXWYCFN-UHFFFAOYSA-N
XLogP5.42
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 4645813
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
2-[5-chloro-2-(5-chloro-2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3974335
2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3275365
5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 4640983
2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid
CID 3309345
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
2-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3378877
2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
CID 3633848
2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 4588074
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid (CID 3537628) is 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid is COc1ccc(Cl)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CC(=O)O.
What is the InChIKey of 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is YHCVGHJMXWYCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-21(2,3)12-5-7-17-14(9-12)15(11-19(24)25)20(23-17)16-10-13(22)6-8-18(16)26-4/h5-10,23H,11H2,1-4H3,(H,24,25).
What are the key properties of 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 371.86 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3537628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).