3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one

C23H27BrN2O3 — CID 23028927

IUPAC3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one
SMILESCOC(C)Oc1ccc(Br)c(CC2CCN(CC3C(=O)Nc4ccccc43)C2)c1
InChIInChI=1S/C23H27BrN2O3/c1-15(28-2)29-18-7-8-21(24)17(12-18)11-16-9-10-26(13-16)14-20-19-5-3-4-6-22(19)25-23(20)27/h3-8,12,15-16,20H,9-11,13-14H2,1-2H3,(H,25,27)
InChIKeyLJFFDGUGZYLZRG-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.42
Rot. Bonds7

About 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one

3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one (PubChem CID 23028927) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one
PubChem CID23028927
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Name3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one
SMILESCOC(C)Oc1ccc(Br)c(CC2CCN(CC3C(=O)Nc4ccccc43)C2)c1
InChIInChI=1S/C23H27BrN2O3/c1-15(28-2)29-18-7-8-21(24)17(12-18)11-16-9-10-26(13-16)14-20-19-5-3-4-6-22(19)25-23(20)27/h3-8,12,15-16,20H,9-11,13-14H2,1-2H3,(H,25,27)
InChIKeyLJFFDGUGZYLZRG-UHFFFAOYSA-N
XLogP4.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one
CID 23029817
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 23029624
3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 23029444
2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline
CID 23029582
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 23029394
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine
CID 12968882
1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 23028959
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029222
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline
CID 23029522
2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole
CID 23029450
3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylpiperidine-1-carboxamide
CID 23028941

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one (CID 23028927) is 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one is COC(C)Oc1ccc(Br)c(CC2CCN(CC3C(=O)Nc4ccccc43)C2)c1.
What is the InChIKey of 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one?
The InChIKey is LJFFDGUGZYLZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-15(28-2)29-18-7-8-21(24)17(12-18)11-16-9-10-26(13-16)14-20-19-5-3-4-6-22(19)25-23(20)27/h3-8,12,15-16,20H,9-11,13-14H2,1-2H3,(H,25,27).
What are the key properties of 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one?
3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one has a molecular weight of 459.38 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 23028927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).