1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one

C18H24N2O3 — CID 136581182

IUPAC1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one
SMILESCO[C@H]1CN(C(=O)CCc2c[nH]c3ccc(C)cc23)C[C@H]1OC
InChIInChI=1S/C18H24N2O3/c1-12-4-6-15-14(8-12)13(9-19-15)5-7-18(21)20-10-16(22-2)17(11-20)23-3/h4,6,8-9,16-17,19H,5,7,10-11H2,1-3H3/t16-,17+
InChIKeyLXIZVOACJIPXDP-CALCHBBNSA-N
MW316.40 g/mol
LogP2.28
Rot. Bonds5

About 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one

1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 136581182) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one
PubChem CID136581182
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one
SMILESCO[C@H]1CN(C(=O)CCc2c[nH]c3ccc(C)cc23)C[C@H]1OC
InChIInChI=1S/C18H24N2O3/c1-12-4-6-15-14(8-12)13(9-19-15)5-7-18(21)20-10-16(22-2)17(11-20)23-3/h4,6,8-9,16-17,19H,5,7,10-11H2,1-3H3/t16-,17+
InChIKeyLXIZVOACJIPXDP-CALCHBBNSA-N
XLogP2.28
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one (CID 136581182) is 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one is CO[C@H]1CN(C(=O)CCc2c[nH]c3ccc(C)cc23)C[C@H]1OC.
What is the InChIKey of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is LXIZVOACJIPXDP-CALCHBBNSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-4-6-15-14(8-12)13(9-19-15)5-7-18(21)20-10-16(22-2)17(11-20)23-3/h4,6,8-9,16-17,19H,5,7,10-11H2,1-3H3/t16-,17+.
What are the key properties of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one?
1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 316.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(5-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 136581182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).