(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone

C11H16IN3O — CID 168680016

IUPAC(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(I)cn2C)CC1
InChIInChI=1S/C11H16IN3O/c1-13-3-5-15(6-4-13)11(16)10-7-9(12)8-14(10)2/h7-8H,3-6H2,1-2H3
InChIKeyQHSVTQZKEDNARY-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.02
Rot. Bonds1

About (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone

(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 168680016) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID168680016
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC Name(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(I)cn2C)CC1
InChIInChI=1S/C11H16IN3O/c1-13-3-5-15(6-4-13)11(16)10-7-9(12)8-14(10)2/h7-8H,3-6H2,1-2H3
InChIKeyQHSVTQZKEDNARY-UHFFFAOYSA-N
XLogP1.02
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-iodo-1-methylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 168680018
(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43643113
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
N-cyclopropyl-4-iodo-1-methylpyrrole-2-carboxamide
CID 168679995
[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone
CID 142349483
1-[4-(4-amino-1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 61110812
5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
CID 60708680
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
4-iodo-1-methyl-N-propylpyrrole-2-carboxamide
CID 168679993
(4-amino-1-methylpyrrol-2-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62886059
(4-bromo-1-cyclopropylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43640610

Frequently Asked Questions

What is the IUPAC name of (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 168680016) is (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(I)cn2C)CC1.
What is the InChIKey of (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QHSVTQZKEDNARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O/c1-13-3-5-15(6-4-13)11(16)10-7-9(12)8-14(10)2/h7-8H,3-6H2,1-2H3.
What are the key properties of (4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 333.17 g/mol, XLogP of 1.02, 1 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 168680016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).