N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine

C15H23N3O2S — CID 66411620

IUPACN-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCS(=O)(=O)CC)c2ncccc12
InChIInChI=1S/C15H23N3O2S/c1-3-7-16-11-13-12-18(9-10-21(19,20)4-2)15-14(13)6-5-8-17-15/h5-6,8,12,16H,3-4,7,9-11H2,1-2H3
InChIKeyHPJIHNQEYOGUSQ-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.97
Rot. Bonds8

About N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine

N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine (PubChem CID 66411620) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
PubChem CID66411620
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCS(=O)(=O)CC)c2ncccc12
InChIInChI=1S/C15H23N3O2S/c1-3-7-16-11-13-12-18(9-10-21(19,20)4-2)15-14(13)6-5-8-17-15/h5-6,8,12,16H,3-4,7,9-11H2,1-2H3
InChIKeyHPJIHNQEYOGUSQ-UHFFFAOYSA-N
XLogP1.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine (CID 66411620) is N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine is CCCNCc1cn(CCS(=O)(=O)CC)c2ncccc12.
What is the InChIKey of N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
The InChIKey is HPJIHNQEYOGUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-7-16-11-13-12-18(9-10-21(19,20)4-2)15-14(13)6-5-8-17-15/h5-6,8,12,16H,3-4,7,9-11H2,1-2H3.
What are the key properties of N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine?
N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine has a molecular weight of 309.44 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66411620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).