2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C30H26ClN7O2 — CID 138744189

IUPAC2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3c[nH]c4ccccc34)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H26ClN7O2/c1-2-3-8-26-33-28(31)27(30(39)40)38(26)17-18-9-11-19(12-10-18)23-15-20(13-14-22(23)29-34-36-37-35-29)24-16-32-25-7-5-4-6-21(24)25/h4-7,9-16,32H,2-3,8,17H2,1H3,(H,39,40)(H,34,35,36,37)
InChIKeyBXARILLWAZJVGP-UHFFFAOYSA-N
MW552.04 g/mol
LogP6.62
Rot. Bonds9

About 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 138744189) has the molecular formula C30H26ClN7O2 and a molecular weight of 552.04 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID138744189
Molecular FormulaC30H26ClN7O2
Molecular Weight552.04 g/mol
Exact Mass551.18
IUPAC Name2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3c[nH]c4ccccc34)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H26ClN7O2/c1-2-3-8-26-33-28(31)27(30(39)40)38(26)17-18-9-11-19(12-10-18)23-15-20(13-14-22(23)29-34-36-37-35-29)24-16-32-25-7-5-4-6-21(24)25/h4-7,9-16,32H,2-3,8,17H2,1H3,(H,39,40)(H,34,35,36,37)
InChIKeyBXARILLWAZJVGP-UHFFFAOYSA-N
XLogP6.62
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 167709541
2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 167709539
5-chloro-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171905204
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
2-butyl-5-chloro-3-[[4-[5-(3,3-difluoropiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138707473
5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 91159630
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 158986717
methyl (2R)-2-amino-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-(1H-indol-3-yl)propanoate
CID 90892684

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 138744189) is 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3c[nH]c4ccccc34)ccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is BXARILLWAZJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN7O2/c1-2-3-8-26-33-28(31)27(30(39)40)38(26)17-18-9-11-19(12-10-18)23-15-20(13-14-22(23)29-34-36-37-35-29)24-16-32-25-7-5-4-6-21(24)25/h4-7,9-16,32H,2-3,8,17H2,1H3,(H,39,40)(H,34,35,36,37).
What are the key properties of 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 552.04 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 138744189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).