(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

C13H20IN3O — CID 168680018

IUPAC(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(I)cn2C)CC1
InChIInChI=1S/C13H20IN3O/c1-10(2)16-4-6-17(7-5-16)13(18)12-8-11(14)9-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyTXXGFCJSPXYTSE-UHFFFAOYSA-N
MW361.23 g/mol
LogP1.80
Rot. Bonds2

About (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 168680018) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID168680018
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(I)cn2C)CC1
InChIInChI=1S/C13H20IN3O/c1-10(2)16-4-6-17(7-5-16)13(18)12-8-11(14)9-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyTXXGFCJSPXYTSE-UHFFFAOYSA-N
XLogP1.80
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 168680018) is (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2cc(I)cn2C)CC1.
What is the InChIKey of (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is TXXGFCJSPXYTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c1-10(2)16-4-6-17(7-5-16)13(18)12-8-11(14)9-15(12)3/h8-10H,4-7H2,1-3H3.
What are the key properties of (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 361.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 168680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).