[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone

C19H24N2O2 — CID 110126454

IUPAC[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]2C1
InChIInChI=1S/C19H24N2O2/c1-11-12(2)20-18-5-4-13(8-17(11)18)19(22)21-9-14-6-16(23-3)7-15(14)10-21/h4-5,8,14-16,20H,6-7,9-10H2,1-3H3/t14-,15+,16?
InChIKeyMHONTGGCSOEYRA-XYPWUTKMSA-N
MW312.41 g/mol
LogP3.28
Rot. Bonds2

About [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone

[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone (PubChem CID 110126454) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
PubChem CID110126454
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]2C1
InChIInChI=1S/C19H24N2O2/c1-11-12(2)20-18-5-4-13(8-17(11)18)19(22)21-9-14-6-16(23-3)7-15(14)10-21/h4-5,8,14-16,20H,6-7,9-10H2,1-3H3/t14-,15+,16?
InChIKeyMHONTGGCSOEYRA-XYPWUTKMSA-N
XLogP3.28
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone with MolForge

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Related Compounds

(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921
(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
CID 65418753
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 52537995
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride
CID 171709329
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(3R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 94784044
(2,3-dimethyl-1H-indol-5-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43430156
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
4-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methylpiperazin-2-one
CID 64694144

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone?
The IUPAC name of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone (CID 110126454) is [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone?
The canonical SMILES for [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone is COC1C[C@@H]2CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone?
The InChIKey is MHONTGGCSOEYRA-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-11-12(2)20-18-5-4-13(8-17(11)18)19(22)21-9-14-6-16(23-3)7-15(14)10-21/h4-5,8,14-16,20H,6-7,9-10H2,1-3H3/t14-,15+,16?.
What are the key properties of [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone?
[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone has a molecular weight of 312.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone is sourced from PubChem (CID 110126454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).