(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H17BrN2O — CID 43641097

IUPAC(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Br)cn1C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17BrN2O/c18-14-9-16(20(11-14)15-5-6-15)17(21)19-8-7-12-3-1-2-4-13(12)10-19/h1-4,9,11,15H,5-8,10H2
InChIKeyPIJQHVXJOLAYHG-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.78
Rot. Bonds2

About (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 43641097) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID43641097
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Br)cn1C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17BrN2O/c18-14-9-16(20(11-14)15-5-6-15)17(21)19-8-7-12-3-1-2-4-13(12)10-19/h1-4,9,11,15H,5-8,10H2
InChIKeyPIJQHVXJOLAYHG-UHFFFAOYSA-N
XLogP3.78
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60956009
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4-bromo-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrole-2-carboxylic acid
CID 114604990
(4-bromo-1-cyclopropylpyrrol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43641790
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
(4-amino-1-methylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 43642494
1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)piperidine-3-carboxamide
CID 43640964
(4-bromo-1-cyclopropylpyrrol-2-yl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63161481
(4-bromo-1-cyclopropylpyrrol-2-yl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 60955021
1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775816
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone
CID 62674187

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 43641097) is (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Br)cn1C1CC1)N1CCc2ccccc2C1.
What is the InChIKey of (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is PIJQHVXJOLAYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-14-9-16(20(11-14)15-5-6-15)17(21)19-8-7-12-3-1-2-4-13(12)10-19/h1-4,9,11,15H,5-8,10H2.
What are the key properties of (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 345.24 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 43641097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).