[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C19H26N2O2 — CID 154811775

IUPAC[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1ccc2[nH]c(CN3C[C@@H]4CCOC[C@]4(CO)C3)c(C)c2c1
InChIInChI=1S/C19H26N2O2/c1-13-3-4-17-16(7-13)14(2)18(20-17)9-21-8-15-5-6-23-12-19(15,10-21)11-22/h3-4,7,15,20,22H,5-6,8-12H2,1-2H3/t15-,19+/m0/s1
InChIKeyMVOVFNZXRPLQIQ-HNAYVOBHSA-N
MW314.43 g/mol
LogP2.62
Rot. Bonds3

About [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811775) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811775
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1ccc2[nH]c(CN3C[C@@H]4CCOC[C@]4(CO)C3)c(C)c2c1
InChIInChI=1S/C19H26N2O2/c1-13-3-4-17-16(7-13)14(2)18(20-17)9-21-8-15-5-6-23-12-19(15,10-21)11-22/h3-4,7,15,20,22H,5-6,8-12H2,1-2H3/t15-,19+/m0/s1
InChIKeyMVOVFNZXRPLQIQ-HNAYVOBHSA-N
XLogP2.62
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811775) is [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is Cc1ccc2[nH]c(CN3C[C@@H]4CCOC[C@]4(CO)C3)c(C)c2c1.
What is the InChIKey of [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is MVOVFNZXRPLQIQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-13-3-4-17-16(7-13)14(2)18(20-17)9-21-8-15-5-6-23-12-19(15,10-21)11-22/h3-4,7,15,20,22H,5-6,8-12H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 314.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).