(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone

C15H23BrN2O — CID 49093115

IUPAC(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C15H23BrN2O/c1-3-5-12-6-4-8-18(9-7-12)15(19)14-10-13(16)11-17(14)2/h10-12H,3-9H2,1-2H3
InChIKeyXBBSDQYWPJCQPQ-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.83
Rot. Bonds3

About (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone

(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone (PubChem CID 49093115) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
PubChem CID49093115
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C15H23BrN2O/c1-3-5-12-6-4-8-18(9-7-12)15(19)14-10-13(16)11-17(14)2/h10-12H,3-9H2,1-2H3
InChIKeyXBBSDQYWPJCQPQ-UHFFFAOYSA-N
XLogP3.83
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone (CID 49093115) is (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2cc(Br)cn2C)CC1.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone?
The InChIKey is XBBSDQYWPJCQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-5-12-6-4-8-18(9-7-12)15(19)14-10-13(16)11-17(14)2/h10-12H,3-9H2,1-2H3.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone?
(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone has a molecular weight of 327.27 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 49093115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).