(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone

C13H13BrN2O — CID 90014378

IUPAC(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCCC1Br
InChIInChI=1S/C13H13BrN2O/c14-12-6-3-7-16(12)13(17)11-8-9-4-1-2-5-10(9)15-11/h1-2,4-5,8,12,15H,3,6-7H2
InChIKeyPVGOKDLWWNLBGB-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.12
Rot. Bonds1

About (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone

(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone (PubChem CID 90014378) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
PubChem CID90014378
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCCC1Br
InChIInChI=1S/C13H13BrN2O/c14-12-6-3-7-16(12)13(17)11-8-9-4-1-2-5-10(9)15-11/h1-2,4-5,8,12,15H,3,6-7H2
InChIKeyPVGOKDLWWNLBGB-UHFFFAOYSA-N
XLogP3.12
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indole-2-carbonyl)piperidine-2-carboxylic acid
CID 43187100
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
(2S)-N,N-diethyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 95196207
methyl (2S)-1-(1H-indole-2-carbonyl)piperidine-2-carboxylate
CID 93317948
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 41141951
2-[(3S)-4-(1H-indole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid
CID 155255124
(3-aminopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 62069186
1H-indol-2-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95189827
[2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 110107752
(4,4-dimethylpiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 55155671
N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 70232292
(2S)-1-(1H-indole-2-carbonyl)-N-[(3S)-2-methyl-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 58982544

Frequently Asked Questions

What is the IUPAC name of (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone?
The IUPAC name of (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone (CID 90014378) is (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone.
What is the SMILES notation for (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone?
The canonical SMILES for (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CCCC1Br.
What is the InChIKey of (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone?
The InChIKey is PVGOKDLWWNLBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-12-6-3-7-16(12)13(17)11-8-9-4-1-2-5-10(9)15-11/h1-2,4-5,8,12,15H,3,6-7H2.
What are the key properties of (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone?
(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone has a molecular weight of 293.16 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone is sourced from PubChem (CID 90014378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).