5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one

C15H20BrN3O2 — CID 115965447

IUPAC5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCC(C(C)O)C3)c(Br)cc21
InChIInChI=1S/C15H20BrN3O2/c1-8(20)9-3-4-19(7-9)13-6-12-10(5-11(13)16)14(17-2)15(21)18-12/h5-6,8-9,14,17,20H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyAZFRDHKTFGEKTD-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.87
Rot. Bonds3

About 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one

5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one (PubChem CID 115965447) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one
PubChem CID115965447
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCC(C(C)O)C3)c(Br)cc21
InChIInChI=1S/C15H20BrN3O2/c1-8(20)9-3-4-19(7-9)13-6-12-10(5-11(13)16)14(17-2)15(21)18-12/h5-6,8-9,14,17,20H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyAZFRDHKTFGEKTD-UHFFFAOYSA-N
XLogP1.87
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

6-(azocan-1-yl)-5-bromo-3-(methylamino)-1,3-dihydroindol-2-one
CID 79344878
5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
CID 79344392
5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 79344397
5-chloro-6-(3-hydroxypyrrolidin-1-yl)-3-(methylamino)-1,3-dihydroindol-2-one
CID 79349114
5-bromo-3-(ethylamino)-6-piperidin-1-yl-1,3-dihydroindol-2-one
CID 79343706
5-bromo-6-(3,4-dimethylpyrrolidin-1-yl)-3-(ethylamino)-1,3-dihydroindol-2-one
CID 79342117
5-bromo-6-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-indole-2,3-dione
CID 106836223
5-bromo-6-morpholin-4-yl-3-(propylamino)-1,3-dihydroindol-2-one
CID 79345041
3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
CID 79343050
5-fluoro-3-hydroxy-6-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dihydroindol-2-one
CID 106836471
5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one
CID 107399220
5-chloro-3-(methylamino)-6-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 79348828

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one (CID 115965447) is 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(N3CCC(C(C)O)C3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one?
The InChIKey is AZFRDHKTFGEKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-8(20)9-3-4-19(7-9)13-6-12-10(5-11(13)16)14(17-2)15(21)18-12/h5-6,8-9,14,17,20H,3-4,7H2,1-2H3,(H,18,21).
What are the key properties of 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one?
5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one has a molecular weight of 354.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 115965447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).