[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone

C19H21ClN2O — CID 56570338

IUPAC[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)CC1
InChIInChI=1S/C19H21ClN2O/c1-13-8-10-21(11-9-13)19(23)17-12-16(6-7-18(17)20)22-14(2)4-5-15(22)3/h4-7,12H,1,8-11H2,2-3H3
InChIKeyFAWHTTQNJKPERH-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.54
Rot. Bonds2

About [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone

[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone (PubChem CID 56570338) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone
PubChem CID56570338
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)CC1
InChIInChI=1S/C19H21ClN2O/c1-13-8-10-21(11-9-13)19(23)17-12-16(6-7-18(17)20)22-14(2)4-5-15(22)3/h4-7,12H,1,8-11H2,2-3H3
InChIKeyFAWHTTQNJKPERH-UHFFFAOYSA-N
XLogP4.54
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24643670
2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid
CID 123317683
2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
CID 846101
1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896427
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-(1-methylpyrazol-3-yl)benzamide
CID 24627356
2-(3,4-dichlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570508
(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030694
1-(3-chloro-4-methylphenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124199
(5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate
CID 75413588
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41337965
5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid
CID 46227788
[2-chloro-5-(3,5-dimethylpyrazol-1-yl)phenyl]-(4-ethoxypiperidin-1-yl)methanone;hydrochloride
CID 171667489

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone?
The IUPAC name of [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone (CID 56570338) is [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone.
What is the SMILES notation for [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone?
The canonical SMILES for [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone is C=C1CCN(C(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)CC1.
What is the InChIKey of [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone?
The InChIKey is FAWHTTQNJKPERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-13-8-10-21(11-9-13)19(23)17-12-16(6-7-18(17)20)22-14(2)4-5-15(22)3/h4-7,12H,1,8-11H2,2-3H3.
What are the key properties of [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone?
[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone has a molecular weight of 328.84 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone is sourced from PubChem (CID 56570338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).