2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine

C22H23ClN4O — CID 148964981

IUPAC2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine
SMILESNC=C(C=NC1CCCCO1)c1cc2nc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H23ClN4O/c23-21-10-9-19-18(26-21)12-20(27(19)15-16-6-2-1-3-7-16)17(13-24)14-25-22-8-4-5-11-28-22/h1-3,6-7,9-10,12-14,22H,4-5,8,11,15,24H2
InChIKeyPRGQDLYOULDKOD-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.64
Rot. Bonds5

About 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine

2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine (PubChem CID 148964981) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine
PubChem CID148964981
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine
SMILESNC=C(C=NC1CCCCO1)c1cc2nc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H23ClN4O/c23-21-10-9-19-18(26-21)12-20(27(19)15-16-6-2-1-3-7-16)17(13-24)14-25-22-8-4-5-11-28-22/h1-3,6-7,9-10,12-14,22H,4-5,8,11,15,24H2
InChIKeyPRGQDLYOULDKOD-UHFFFAOYSA-N
XLogP4.64
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine?
The IUPAC name of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine (CID 148964981) is 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine.
What is the SMILES notation for 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine?
The canonical SMILES for 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine is NC=C(C=NC1CCCCO1)c1cc2nc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine?
The InChIKey is PRGQDLYOULDKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-21-10-9-19-18(26-21)12-20(27(19)15-16-6-2-1-3-7-16)17(13-24)14-25-22-8-4-5-11-28-22/h1-3,6-7,9-10,12-14,22H,4-5,8,11,15,24H2.
What are the key properties of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine?
2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine has a molecular weight of 394.91 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine is sourced from PubChem (CID 148964981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).