1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone

C18H22N2O3 — CID 137345766

IUPAC1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone
SMILESO=C(Cn1ccc2ccccc21)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C18H22N2O3/c21-13-18-6-8-23-11-15(18)9-20(12-18)17(22)10-19-7-5-14-3-1-2-4-16(14)19/h1-5,7,15,21H,6,8-13H2/t15-,18-/m1/s1
InChIKeyCEQHSHMPDQQPKM-CRAIPNDOSA-N
MW314.38 g/mol
LogP1.50
Rot. Bonds3

About 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone

1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone (PubChem CID 137345766) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone
PubChem CID137345766
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone
SMILESO=C(Cn1ccc2ccccc21)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C18H22N2O3/c21-13-18-6-8-23-11-15(18)9-20(12-18)17(22)10-19-7-5-14-3-1-2-4-16(14)19/h1-5,7,15,21H,6,8-13H2/t15-,18-/m1/s1
InChIKeyCEQHSHMPDQQPKM-CRAIPNDOSA-N
XLogP1.50
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone?
The IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone (CID 137345766) is 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone.
What is the SMILES notation for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone?
The canonical SMILES for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone is O=C(Cn1ccc2ccccc21)N1C[C@@H]2COCC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone?
The InChIKey is CEQHSHMPDQQPKM-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-13-18-6-8-23-11-15(18)9-20(12-18)17(22)10-19-7-5-14-3-1-2-4-16(14)19/h1-5,7,15,21H,6,8-13H2/t15-,18-/m1/s1.
What are the key properties of 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone?
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone has a molecular weight of 314.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone is sourced from PubChem (CID 137345766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).