tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate

C32H35BrClN3O6 — CID 67941323

IUPACtert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2c(c1)c(Br)c(-c1ccccc1C(=O)OC)n2C(=O)OC(C)(C)C
InChIInChI=1S/C32H35BrClN3O6/c1-7-9-14-24-35-28(34)27(30(39)42-8-2)36(24)18-19-15-16-23-22(17-19)25(33)26(37(23)31(40)43-32(3,4)5)20-12-10-11-13-21(20)29(38)41-6/h10-13,15-17H,7-9,14,18H2,1-6H3
InChIKeyGEOLKKNIOYMTGO-UHFFFAOYSA-N
MW673.00 g/mol
LogP8.06
Rot. Bonds9

About tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate

tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate (PubChem CID 67941323) has the molecular formula C32H35BrClN3O6 and a molecular weight of 673.00 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate
PubChem CID67941323
Molecular FormulaC32H35BrClN3O6
Molecular Weight673.00 g/mol
Exact Mass671.14
IUPAC Nametert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2c(c1)c(Br)c(-c1ccccc1C(=O)OC)n2C(=O)OC(C)(C)C
InChIInChI=1S/C32H35BrClN3O6/c1-7-9-14-24-35-28(34)27(30(39)42-8-2)36(24)18-19-15-16-23-22(17-19)25(33)26(37(23)31(40)43-32(3,4)5)20-12-10-11-13-21(20)29(38)41-6/h10-13,15-17H,7-9,14,18H2,1-6H3
InChIKeyGEOLKKNIOYMTGO-UHFFFAOYSA-N
XLogP8.06
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 173484752
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
CID 54504034
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
ethyl 5-chloro-3-[[1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]indol-5-yl]methyl]-2-pentylimidazole-4-carboxylate
CID 141481497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate (CID 67941323) is tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate is CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2c(c1)c(Br)c(-c1ccccc1C(=O)OC)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate?
The InChIKey is GEOLKKNIOYMTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrClN3O6/c1-7-9-14-24-35-28(34)27(30(39)42-8-2)36(24)18-19-15-16-23-22(17-19)25(33)26(37(23)31(40)43-32(3,4)5)20-12-10-11-13-21(20)29(38)41-6/h10-13,15-17H,7-9,14,18H2,1-6H3.
What are the key properties of tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate?
tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate has a molecular weight of 673.00 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate is sourced from PubChem (CID 67941323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).