(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone

C19H20BrN3O2 — CID 91958676

IUPAC(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone
SMILESCn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2oc(Br)cc21
InChIInChI=1S/C19H20BrN3O2/c1-21-15-12-18(20)25-17(15)11-16(21)19(24)23-9-7-22(8-10-23)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVCWQMIHHBGUSAB-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.49
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone

(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone (PubChem CID 91958676) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone
PubChem CID91958676
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone
SMILESCn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2oc(Br)cc21
InChIInChI=1S/C19H20BrN3O2/c1-21-15-12-18(20)25-17(15)11-16(21)19(24)23-9-7-22(8-10-23)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyVCWQMIHHBGUSAB-UHFFFAOYSA-N
XLogP3.49
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzyl-2-bromofuro[3,2-b]pyrrol-5-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959090
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 91958654
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91958754
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
2-(4-benzylpiperazine-1-carbonyl)-1-methyl-4H-pyrrolo[3,2-c]isoquinolin-5-one
CID 90644178
(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone
CID 42791548
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
CID 16646083
[4-[[4-(cyclopropylmethoxy)phenyl]methyl]piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 141331069
2-[5-(4-benzylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482322
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone (CID 91958676) is (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone is Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2oc(Br)cc21.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is VCWQMIHHBGUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-21-15-12-18(20)25-17(15)11-16(21)19(24)23-9-7-22(8-10-23)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone?
(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 402.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 91958676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).