2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone

C20H19BrN2O — CID 159256759

IUPAC2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCC[C@H]1C1=Nc2ccc(Br)cc2C1)c1ccccc1
InChIInChI=1S/C20H19BrN2O/c21-16-8-9-17-15(11-16)12-18(22-17)19-7-4-10-23(19)13-20(24)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,19H,4,7,10,12-13H2/t19-/m0/s1
InChIKeyCCONIOCZFMUIFA-IBGZPJMESA-N
MW383.29 g/mol
LogP4.43
Rot. Bonds4

About 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone

2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone (PubChem CID 159256759) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone
PubChem CID159256759
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCC[C@H]1C1=Nc2ccc(Br)cc2C1)c1ccccc1
InChIInChI=1S/C20H19BrN2O/c21-16-8-9-17-15(11-16)12-18(22-17)19-7-4-10-23(19)13-20(24)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,19H,4,7,10,12-13H2/t19-/m0/s1
InChIKeyCCONIOCZFMUIFA-IBGZPJMESA-N
XLogP4.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine
CID 159653980
1-[2-(5-fluoro-3H-indol-2-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-2-one
CID 159962727
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 159812985
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
1-phenyl-2-[2-(4-phenylphenyl)piperidin-1-yl]ethanone
CID 18423529
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)ethanone
CID 43228898
1-(4-bromophenyl)-2-(2,3-dimethylpiperidin-1-yl)ethanone
CID 55039891
(E)-N-hydroxy-3-[4-[(2S)-1-phenacylpyrrolidin-2-yl]phenyl]prop-2-enamide
CID 141249488
1-phenacylpiperidine-2-carboxamide
CID 60681003
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594
methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158051157

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone (CID 159256759) is 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone is O=C(CN1CCC[C@H]1C1=Nc2ccc(Br)cc2C1)c1ccccc1.
What is the InChIKey of 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone?
The InChIKey is CCONIOCZFMUIFA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19BrN2O/c21-16-8-9-17-15(11-16)12-18(22-17)19-7-4-10-23(19)13-20(24)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,19H,4,7,10,12-13H2/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone?
2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone has a molecular weight of 383.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-1-phenylethanone is sourced from PubChem (CID 159256759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).