1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone

C14H18IN3O — CID 118146133

IUPAC1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2c[nH]c3c2=CN(I)CC=3)CC1
InChIInChI=1S/C14H18IN3O/c1-10(19)17-5-2-11(3-6-17)12-8-16-14-4-7-18(15)9-13(12)14/h4,8-9,11,16H,2-3,5-7H2,1H3
InChIKeyIDEWPORMYUGKRB-UHFFFAOYSA-N
MW371.22 g/mol
LogP0.92
Rot. Bonds1

About 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone

1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone (PubChem CID 118146133) has the molecular formula C14H18IN3O and a molecular weight of 371.22 g/mol. Its IUPAC name is 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone
PubChem CID118146133
Molecular FormulaC14H18IN3O
Molecular Weight371.22 g/mol
Exact Mass371.05
IUPAC Name1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2c[nH]c3c2=CN(I)CC=3)CC1
InChIInChI=1S/C14H18IN3O/c1-10(19)17-5-2-11(3-6-17)12-8-16-14-4-7-18(15)9-13(12)14/h4,8-9,11,16H,2-3,5-7H2,1H3
InChIKeyIDEWPORMYUGKRB-UHFFFAOYSA-N
XLogP0.92
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone (CID 118146133) is 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC(c2c[nH]c3c2=CN(I)CC=3)CC1.
What is the InChIKey of 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is IDEWPORMYUGKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O/c1-10(19)17-5-2-11(3-6-17)12-8-16-14-4-7-18(15)9-13(12)14/h4,8-9,11,16H,2-3,5-7H2,1H3.
What are the key properties of 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone?
1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 371.22 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-iodo-1,6-dihydropyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118146133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).