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

C20H19BrN2O — CID 58384650

IUPAC1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C20H19BrN2O/c21-16-8-9-17-15(12-16)13-18(22-17)19-7-4-10-23(19)20(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,19H,4,7,10-11,13H2/t19-/m0/s1
InChIKeySAPDGJLDNCAOPN-IBGZPJMESA-N
MW383.29 g/mol
LogP4.31
Rot. Bonds3

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

1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58384650) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID58384650
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C20H19BrN2O/c21-16-8-9-17-15(12-16)13-18(22-17)19-7-4-10-23(19)20(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,19H,4,7,10-11,13H2/t19-/m0/s1
InChIKeySAPDGJLDNCAOPN-IBGZPJMESA-N
XLogP4.31
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1-(phenylacetyl)-2,3-dihydro-1H-indole
CID 66824105
3-[(4-bromophenyl)imino]-1-methyl-1,3-dihydro-2H-indol-2-one
CID 1239897
1-(5-Bromo-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
CID 47444494
1-(5-Bromo-2,3-dihydroindol-1-yl)-2-(4-bromophenyl)ethanone
CID 47444503
1-(5-Bromo-2,3-dihydroindol-1-yl)-2-(4-fluorophenyl)ethanone
CID 47444507
1-Benzyl-5-bromo-3-(2,2,2-trifluoroethylimino)indol-2-one
CID 164679569
(3S)-5-bromo-3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3H-indol-2-one
CID 51539653
2-[2-(4-Bromo-5-fluoro-2-methylphenyl)iminopentyl]isoindole-1,3-dione
CID 126554920
1-Benzyl-5-bromoindolin-2-one
CID 24206563
1-Benzyl-3-(4-bromophenyl)iminoindol-2-one
CID 24799240
(2'S,3S,5'S)-5-bromo-5'-ethenyl-2'-phenyl-1'-prop-2-enyl-1-propylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53496168
(2'S,3R,5'S)-5-bromo-5'-ethenyl-2'-phenyl-1'-prop-2-enyl-1-propylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53496169

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone (CID 58384650) is 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.
What is the InChIKey of 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is SAPDGJLDNCAOPN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19BrN2O/c21-16-8-9-17-15(12-16)13-18(22-17)19-7-4-10-23(19)20(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,19H,4,7,10-11,13H2/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone?
1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 383.29 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58384650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).