methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C19H24ClN3O2 — CID 124815127

IUPACmethyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C19H24ClN3O2/c1-22-16-8-7-13(20)10-14(16)21-18(22)11-23-15-6-4-3-5-12(15)9-17(23)19(24)25-2/h7-8,10,12,15,17H,3-6,9,11H2,1-2H3/t12-,15+,17-/m0/s1
InChIKeyZRZKWKVYJSKZPY-MJEQTWJJSA-N
MW361.87 g/mol
LogP3.53
Rot. Bonds3

About methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124815127) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124815127
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Namemethyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C19H24ClN3O2/c1-22-16-8-7-13(20)10-14(16)21-18(22)11-23-15-6-4-3-5-12(15)9-17(23)19(24)25-2/h7-8,10,12,15,17H,3-6,9,11H2,1-2H3/t12-,15+,17-/m0/s1
InChIKeyZRZKWKVYJSKZPY-MJEQTWJJSA-N
XLogP3.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-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

methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788695
1-[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 56814014
methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
methyl 2-(5-chloro-1-methylbenzimidazol-2-yl)-2-cyclopentylacetate
CID 115926131
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole
CID 112841565
methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98760739
[(2R)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 110921376
N-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]propanamide
CID 166226192
methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838827
(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833483

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124815127) is methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is ZRZKWKVYJSKZPY-MJEQTWJJSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-22-16-8-7-13(20)10-14(16)21-18(22)11-23-15-6-4-3-5-12(15)9-17(23)19(24)25-2/h7-8,10,12,15,17H,3-6,9,11H2,1-2H3/t12-,15+,17-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124815127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).