(4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone

C16H15IN2O — CID 166205124

IUPAC(4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone
SMILESCc1ccccc1C1=CCN(C(=O)c2cc(I)c[nH]2)C1
InChIInChI=1S/C16H15IN2O/c1-11-4-2-3-5-14(11)12-6-7-19(10-12)16(20)15-8-13(17)9-18-15/h2-6,8-9,18H,7,10H2,1H3
InChIKeyDUHQXGLMTORBCP-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.47
Rot. Bonds2

About (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone

(4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 166205124) has the molecular formula C16H15IN2O and a molecular weight of 378.21 g/mol. Its IUPAC name is (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name(4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone
PubChem CID166205124
Molecular FormulaC16H15IN2O
Molecular Weight378.21 g/mol
Exact Mass378.02
IUPAC Name(4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone
SMILESCc1ccccc1C1=CCN(C(=O)c2cc(I)c[nH]2)C1
InChIInChI=1S/C16H15IN2O/c1-11-4-2-3-5-14(11)12-6-7-19(10-12)16(20)15-8-13(17)9-18-15/h2-6,8-9,18H,7,10H2,1H3
InChIKeyDUHQXGLMTORBCP-UHFFFAOYSA-N
XLogP3.47
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone?
The IUPAC name of (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone (CID 166205124) is (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone?
The canonical SMILES for (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone is Cc1ccccc1C1=CCN(C(=O)c2cc(I)c[nH]2)C1.
What is the InChIKey of (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone?
The InChIKey is DUHQXGLMTORBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O/c1-11-4-2-3-5-14(11)12-6-7-19(10-12)16(20)15-8-13(17)9-18-15/h2-6,8-9,18H,7,10H2,1H3.
What are the key properties of (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone?
(4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 378.21 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-1H-pyrrol-2-yl)-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 166205124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).