2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone

C22H24ClN3O3 — CID 78481807

IUPAC2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1Cn1c(C(=O)N2CCN(C(=O)CCl)C(C)C2)cc2ccoc21
InChIInChI=1S/C22H24ClN3O3/c1-15-5-3-4-6-18(15)14-26-19(11-17-7-10-29-22(17)26)21(28)24-8-9-25(16(2)13-24)20(27)12-23/h3-7,10-11,16H,8-9,12-14H2,1-2H3
InChIKeyVFCMSLWBWVMMTI-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.50
Rot. Bonds4

About 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone

2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 78481807) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID78481807
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1Cn1c(C(=O)N2CCN(C(=O)CCl)C(C)C2)cc2ccoc21
InChIInChI=1S/C22H24ClN3O3/c1-15-5-3-4-6-18(15)14-26-19(11-17-7-10-29-22(17)26)21(28)24-8-9-25(16(2)13-24)20(27)12-23/h3-7,10-11,16H,8-9,12-14H2,1-2H3
InChIKeyVFCMSLWBWVMMTI-UHFFFAOYSA-N
XLogP3.50
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42797283
1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 46128688
1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93116874
2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 46128683
ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate
CID 93116880
(2-fluorophenyl)-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116878
[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
CID 42797479
[2-methyl-4-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46128679
[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
CID 93117270
[(2R)-4-(6-but-3-enylfuro[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7249074
N-(3-methoxyphenyl)-4-[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazine-1-carboxamide
CID 42797430
6-[(2-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)furo[2,3-b]pyrrole-5-carboxamide
CID 42797133

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone (CID 78481807) is 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone is Cc1ccccc1Cn1c(C(=O)N2CCN(C(=O)CCl)C(C)C2)cc2ccoc21.
What is the InChIKey of 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is VFCMSLWBWVMMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15-5-3-4-6-18(15)14-26-19(11-17-7-10-29-22(17)26)21(28)24-8-9-25(16(2)13-24)20(27)12-23/h3-7,10-11,16H,8-9,12-14H2,1-2H3.
What are the key properties of 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone?
2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 413.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78481807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).