(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone

C16H18BrN3O — CID 71994895

IUPAC(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C16H18BrN3O/c1-19-10-12(17)9-15(19)16(21)20-8-7-14(11-20)18-13-5-3-2-4-6-13/h2-6,9-10,14,18H,7-8,11H2,1H3
InChIKeyRQPVTROFOUCEAS-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.11
Rot. Bonds3

About (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone

(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone (PubChem CID 71994895) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
PubChem CID71994895
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C16H18BrN3O/c1-19-10-12(17)9-15(19)16(21)20-8-7-14(11-20)18-13-5-3-2-4-6-13/h2-6,9-10,14,18H,7-8,11H2,1H3
InChIKeyRQPVTROFOUCEAS-UHFFFAOYSA-N
XLogP3.11
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 43410970
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
CID 170189829
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 99805344
(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 96565183

Frequently Asked Questions

What is the IUPAC name of (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone (CID 71994895) is (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone is Cn1cc(Br)cc1C(=O)N1CCC(Nc2ccccc2)C1.
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone?
The InChIKey is RQPVTROFOUCEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-19-10-12(17)9-15(19)16(21)20-8-7-14(11-20)18-13-5-3-2-4-6-13/h2-6,9-10,14,18H,7-8,11H2,1H3.
What are the key properties of (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone?
(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone has a molecular weight of 348.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 71994895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).