3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid

C20H20ClNO2 — CID 69096840

IUPAC3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid
SMILESCC(C)(C)c1[nH]c2cc(Cl)ccc2c1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H20ClNO2/c1-20(2,3)18-16(15-8-7-14(21)11-17(15)22-18)10-12-5-4-6-13(9-12)19(23)24/h4-9,11,22H,10H2,1-3H3,(H,23,24)
InChIKeyFWTKIZNFQANIDJ-UHFFFAOYSA-N
MW341.84 g/mol
LogP5.41
Rot. Bonds3

About 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid

3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid (PubChem CID 69096840) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid
PubChem CID69096840
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid
SMILESCC(C)(C)c1[nH]c2cc(Cl)ccc2c1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H20ClNO2/c1-20(2,3)18-16(15-8-7-14(21)11-17(15)22-18)10-12-5-4-6-13(9-12)19(23)24/h4-9,11,22H,10H2,1-3H3,(H,23,24)
InChIKeyFWTKIZNFQANIDJ-UHFFFAOYSA-N
XLogP5.41
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid
CID 122515929
6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 58957271
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
CID 116927130
3-[[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]benzoic acid
CID 70423359
N-(2-benzoyl-6-chloro-1H-indol-3-yl)-4-tert-butylbenzamide
CID 18368116
N-[(2-benzoyl-6-chloro-1H-indol-3-yl)methyl]acetamide
CID 174434623
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid
CID 69096844
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid (CID 69096840) is 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid is CC(C)(C)c1[nH]c2cc(Cl)ccc2c1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid?
The InChIKey is FWTKIZNFQANIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-20(2,3)18-16(15-8-7-14(21)11-17(15)22-18)10-12-5-4-6-13(9-12)19(23)24/h4-9,11,22H,10H2,1-3H3,(H,23,24).
What are the key properties of 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid?
3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid has a molecular weight of 341.84 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 69096840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).