3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid

C24H22BrN3O3 — CID 19373071

IUPAC3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid
SMILESCCCCc1nc(C=O)cn1Cc1ccc(-n2cc(Br)c3cccc(C(=O)O)c32)cc1
InChIInChI=1S/C24H22BrN3O3/c1-2-3-7-22-26-17(15-29)13-27(22)12-16-8-10-18(11-9-16)28-14-21(25)19-5-4-6-20(23(19)28)24(30)31/h4-6,8-11,13-15H,2-3,7,12H2,1H3,(H,30,31)
InChIKeyHQDKDARNJNFOCP-UHFFFAOYSA-N
MW480.36 g/mol
LogP5.49
Rot. Bonds8

About 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid

3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid (PubChem CID 19373071) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid
PubChem CID19373071
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Name3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid
SMILESCCCCc1nc(C=O)cn1Cc1ccc(-n2cc(Br)c3cccc(C(=O)O)c32)cc1
InChIInChI=1S/C24H22BrN3O3/c1-2-3-7-22-26-17(15-29)13-27(22)12-16-8-10-18(11-9-16)28-14-21(25)19-5-4-6-20(23(19)28)24(30)31/h4-6,8-11,13-15H,2-3,7,12H2,1H3,(H,30,31)
InChIKeyHQDKDARNJNFOCP-UHFFFAOYSA-N
XLogP5.49
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde
CID 54125774
2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid
CID 142625758
1-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butylimidazole-4-carbaldehyde
CID 18950904
2-butyl-3-[[4-[3-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15224472
4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid
CID 19690157
1,2-dimethyl-3-propylindole-7-carboxylic acid
CID 83963608
2-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]benzoic acid
CID 70276079
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid
CID 10590748
2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 66577179
2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87382507

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid?
The IUPAC name of 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid (CID 19373071) is 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid.
What is the SMILES notation for 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid?
The canonical SMILES for 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid is CCCCc1nc(C=O)cn1Cc1ccc(-n2cc(Br)c3cccc(C(=O)O)c32)cc1.
What is the InChIKey of 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid?
The InChIKey is HQDKDARNJNFOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-2-3-7-22-26-17(15-29)13-27(22)12-16-8-10-18(11-9-16)28-14-21(25)19-5-4-6-20(23(19)28)24(30)31/h4-6,8-11,13-15H,2-3,7,12H2,1H3,(H,30,31).
What are the key properties of 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid?
3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid has a molecular weight of 480.36 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]indole-7-carboxylic acid is sourced from PubChem (CID 19373071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).