3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine

C17H18ClN3 — CID 46178745

IUPAC3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C17H18ClN3/c1-19-9-7-13(12-5-3-2-4-6-12)14-11-21-17-16(14)15(18)8-10-20-17/h2-6,8,10-11,13,19H,7,9H2,1H3,(H,20,21)
InChIKeyGLBHUBLFCATGDF-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.96
Rot. Bonds5

About 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine

3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine (PubChem CID 46178745) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine
PubChem CID46178745
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C17H18ClN3/c1-19-9-7-13(12-5-3-2-4-6-12)14-11-21-17-16(14)15(18)8-10-20-17/h2-6,8,10-11,13,19H,7,9H2,1H3,(H,20,21)
InChIKeyGLBHUBLFCATGDF-UHFFFAOYSA-N
XLogP3.96
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine (CID 46178745) is 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine is CNCCC(c1ccccc1)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is GLBHUBLFCATGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-19-9-7-13(12-5-3-2-4-6-12)14-11-21-17-16(14)15(18)8-10-20-17/h2-6,8,10-11,13,19H,7,9H2,1H3,(H,20,21).
What are the key properties of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine?
3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 299.81 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 46178745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).