2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one

C18H22ClNO — CID 60906504

IUPAC2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CCCc1ccccc1
InChIInChI=1S/C18H22ClNO/c1-13-12-17(18(21)14(2)19)15(3)20(13)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12,14H,7,10-11H2,1-3H3
InChIKeyGKFDNBLBDRHALV-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.55
Rot. Bonds6

About 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one (PubChem CID 60906504) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
PubChem CID60906504
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CCCc1ccccc1
InChIInChI=1S/C18H22ClNO/c1-13-12-17(18(21)14(2)19)15(3)20(13)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12,14H,7,10-11H2,1-3H3
InChIKeyGKFDNBLBDRHALV-UHFFFAOYSA-N
XLogP4.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 60904098
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
CID 113494203
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
CID 83203189
2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
CID 106188032
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one
CID 106038781
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
CID 43568043
2-[[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818763
2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
CID 63830494
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
5-(2-chlorophenyl)-2-methyl-1-(3-phenylpropyl)pyrrole-3-carboxamide
CID 3284921

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one (CID 60906504) is 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1CCCc1ccccc1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one?
The InChIKey is GKFDNBLBDRHALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-13-12-17(18(21)14(2)19)15(3)20(13)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12,14H,7,10-11H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one has a molecular weight of 303.83 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 60906504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).