1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C14H19ClN4O — CID 71472080

IUPAC1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3cnc(Cl)cc32)CCN1
InChIInChI=1S/C14H19ClN4O/c1-10-8-18(5-3-16-10)9-14(20)19-4-2-11-7-17-13(15)6-12(11)19/h6-7,10,16H,2-5,8-9H2,1H3/t10-/m1/s1
InChIKeyUIUNSWTUDREESN-SNVBAGLBSA-N
MW294.79 g/mol
LogP0.92
Rot. Bonds2

About 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71472080) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71472080
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3cnc(Cl)cc32)CCN1
InChIInChI=1S/C14H19ClN4O/c1-10-8-18(5-3-16-10)9-14(20)19-4-2-11-7-17-13(15)6-12(11)19/h6-7,10,16H,2-5,8-9H2,1H3/t10-/m1/s1
InChIKeyUIUNSWTUDREESN-SNVBAGLBSA-N
XLogP0.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71472080) is 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CCc3cnc(Cl)cc32)CCN1.
What is the InChIKey of 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is UIUNSWTUDREESN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-10-8-18(5-3-16-10)9-14(20)19-4-2-11-7-17-13(15)6-12(11)19/h6-7,10,16H,2-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 294.79 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).