(3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine

C18H25N3OS — CID 137443102

IUPAC(3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](c1cccs1)N1CC(C)(C)c2nc(OC)ccc21
InChIInChI=1S/C18H25N3OS/c1-18(2)12-21(14-7-8-16(22-4)20-17(14)18)13(9-10-19-3)15-6-5-11-23-15/h5-8,11,13,19H,9-10,12H2,1-4H3/t13-/m1/s1
InChIKeyNDQHUYMAMGOJHO-CYBMUJFWSA-N
MW331.49 g/mol
LogP3.60
Rot. Bonds6

About (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine

(3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 137443102) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID137443102
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name(3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](c1cccs1)N1CC(C)(C)c2nc(OC)ccc21
InChIInChI=1S/C18H25N3OS/c1-18(2)12-21(14-7-8-16(22-4)20-17(14)18)13(9-10-19-3)15-6-5-11-23-15/h5-8,11,13,19H,9-10,12H2,1-4H3/t13-/m1/s1
InChIKeyNDQHUYMAMGOJHO-CYBMUJFWSA-N
XLogP3.60
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 137443102) is (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine is CNCC[C@H](c1cccs1)N1CC(C)(C)c2nc(OC)ccc21.
What is the InChIKey of (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is NDQHUYMAMGOJHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-18(2)12-21(14-7-8-16(22-4)20-17(14)18)13(9-10-19-3)15-6-5-11-23-15/h5-8,11,13,19H,9-10,12H2,1-4H3/t13-/m1/s1.
What are the key properties of (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine?
(3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 331.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-methoxy-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 137443102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).