[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate

C24H27N3O3 — CID 174311411

IUPAC[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate
SMILESCCCCc1ncc(CO)n1COC(=O)[C@H]1Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-2-3-13-23-25-15-20(16-28)26(23)17-30-24(29)22-14-18-9-7-8-12-21(18)27(22)19-10-5-4-6-11-19/h4-12,15,22,28H,2-3,13-14,16-17H2,1H3/t22-/m1/s1
InChIKeyXSBOGVWZDNAROP-JOCHJYFZSA-N
MW405.50 g/mol
LogP3.98
Rot. Bonds8

About [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate

[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate (PubChem CID 174311411) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Name[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate
PubChem CID174311411
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate
SMILESCCCCc1ncc(CO)n1COC(=O)[C@H]1Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-2-3-13-23-25-15-20(16-28)26(23)17-30-24(29)22-14-18-9-7-8-12-21(18)27(22)19-10-5-4-6-11-19/h4-12,15,22,28H,2-3,13-14,16-17H2,1H3/t22-/m1/s1
InChIKeyXSBOGVWZDNAROP-JOCHJYFZSA-N
XLogP3.98
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate
CID 174520970
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate
CID 139605892
(1-benzylpiperidin-4-yl) 1-phenyl-2,3-dihydroindole-2-carboxylate
CID 139668318
ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate
CID 174297354
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylic acid
CID 151895326
dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate
CID 67882980
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 56556561

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate?
The IUPAC name of [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate (CID 174311411) is [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate is CCCCc1ncc(CO)n1COC(=O)[C@H]1Cc2ccccc2N1c1ccccc1.
What is the InChIKey of [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate?
The InChIKey is XSBOGVWZDNAROP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-13-23-25-15-20(16-28)26(23)17-30-24(29)22-14-18-9-7-8-12-21(18)27(22)19-10-5-4-6-11-19/h4-12,15,22,28H,2-3,13-14,16-17H2,1H3/t22-/m1/s1.
What are the key properties of [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate?
[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 174311411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).