methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate

C22H19ClN2O4 — CID 44579862

IUPACmethyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-28-20(26)14-10-17-18(11-16(14)23)25-19(24-17)12-6-8-22(9-7-12)15-5-3-2-4-13(15)21(27)29-22/h2-5,10-12H,6-9H2,1H3,(H,24,25)
InChIKeyIHZYHFJFEHDQPT-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.73
Rot. Bonds2

About methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate

methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate (PubChem CID 44579862) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate
PubChem CID44579862
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Namemethyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-28-20(26)14-10-17-18(11-16(14)23)25-19(24-17)12-6-8-22(9-7-12)15-5-3-2-4-13(15)21(27)29-22/h2-5,10-12H,6-9H2,1H3,(H,24,25)
InChIKeyIHZYHFJFEHDQPT-UHFFFAOYSA-N
XLogP4.73
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bms-908662
CID 56931136
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
trans-4-[5-(4-Fluoro-phenyl)-1H-benzoimidazol-2-yl]-spiro[cyclohexane-1,1''-isobenzofuran]-3''-one
CID 9979057
trans-4-(5-Chloro-6-trifluoromethyl-1H-benzoimidazol-2-yl)-spiro[cyclohexane-1,1''-isobenzofuran]-3''-one
CID 10477251
methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylate
CID 20587808
trans-2-(3''-Oxo-3''H-spiro[cyclohex-1,1''-isobenzofuran]-4-yl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 21956072
1''-(5-chloro-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325336
1''-(4-chloro-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325347
4'-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 25067562
4'-(1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579794
2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile
CID 44579806
4'-(6-chloro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579807

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate (CID 44579862) is methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(C3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2cc1Cl.
What is the InChIKey of methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
The InChIKey is IHZYHFJFEHDQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-28-20(26)14-10-17-18(11-16(14)23)25-19(24-17)12-6-8-22(9-7-12)15-5-3-2-4-13(15)21(27)29-22/h2-5,10-12H,6-9H2,1H3,(H,24,25).
What are the key properties of methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate?
methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 44579862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).