2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid

C20H20ClNO2 — CID 3539679

IUPAC2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid
SMILESCCC(C)c1ccc2[nH]c(-c3cccc(Cl)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C20H20ClNO2/c1-3-12(2)13-7-8-18-16(10-13)17(11-19(23)24)20(22-18)14-5-4-6-15(21)9-14/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)
InChIKeyRNVVLLXBKQAHED-UHFFFAOYSA-N
MW341.84 g/mol
LogP5.63
Rot. Bonds5

About 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid

2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3539679) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid
PubChem CID3539679
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid
SMILESCCC(C)c1ccc2[nH]c(-c3cccc(Cl)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C20H20ClNO2/c1-3-12(2)13-7-8-18-16(10-13)17(11-19(23)24)20(22-18)14-5-4-6-15(21)9-14/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)
InChIKeyRNVVLLXBKQAHED-UHFFFAOYSA-N
XLogP5.63
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-butan-2-yl-2-(3-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3653553
2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 5180331
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
CID 3426446
2-[5-butan-2-yl-2-(4-ethylphenyl)-1H-indol-3-yl]acetic acid
CID 4023025
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168
2-[2-(3-chlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 3263255
2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3571200
5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
CID 3268342
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]-N-(4-methylphenyl)acetamide
CID 177492325
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534

Frequently Asked Questions

What is the IUPAC name of 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid (CID 3539679) is 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid is CCC(C)c1ccc2[nH]c(-c3cccc(Cl)c3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is RNVVLLXBKQAHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-3-12(2)13-7-8-18-16(10-13)17(11-19(23)24)20(22-18)14-5-4-6-15(21)9-14/h4-10,12,22H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid?
2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 341.84 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3539679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).