methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C17H24N2O3 — CID 98716920

IUPACmethyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)n1C
InChIInChI=1S/C17H24N2O3/c1-11-8-9-14(18(11)2)16(20)19-13-7-5-4-6-12(13)10-15(19)17(21)22-3/h8-9,12-13,15H,4-7,10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyHSVMNVALGRYPQL-YDHLFZDLSA-N
MW304.39 g/mol
LogP2.28
Rot. Bonds2

About methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 98716920) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID98716920
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)n1C
InChIInChI=1S/C17H24N2O3/c1-11-8-9-14(18(11)2)16(20)19-13-7-5-4-6-12(13)10-15(19)17(21)22-3/h8-9,12-13,15H,4-7,10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyHSVMNVALGRYPQL-YDHLFZDLSA-N
XLogP2.28
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124816058
methyl (2S,3aR,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716919
(2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124818029
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S,3aR,7aR)-1-(5-methylfuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124801962
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
methyl (2S,3aS,7aS)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94134323
methyl (2S,3aS,7aR)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124741094
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508
methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47353041
methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94614244
methyl 1-[6-(cyclopropylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71937442

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 98716920) is methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(C)n1C.
What is the InChIKey of methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is HSVMNVALGRYPQL-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11-8-9-14(18(11)2)16(20)19-13-7-5-4-6-12(13)10-15(19)17(21)22-3/h8-9,12-13,15H,4-7,10H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 98716920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).