5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]

C21H24BrClN2O2S — CID 146536911

IUPAC5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
SMILESCOc1ccc(CN2CC3(CCC(COSC)C3)c3c2ncc(Br)c3Cl)cc1
InChIInChI=1S/C21H24BrClN2O2S/c1-26-16-5-3-14(4-6-16)11-25-13-21(8-7-15(9-21)12-27-28-2)18-19(23)17(22)10-24-20(18)25/h3-6,10,15H,7-9,11-13H2,1-2H3
InChIKeyHEQUENVJXCHHNI-UHFFFAOYSA-N
MW483.86 g/mol
LogP5.86
Rot. Bonds6

About 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]

5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] (PubChem CID 146536911) has the molecular formula C21H24BrClN2O2S and a molecular weight of 483.86 g/mol. Its IUPAC name is 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane].

Molecular Properties

Compound Name5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
PubChem CID146536911
Molecular FormulaC21H24BrClN2O2S
Molecular Weight483.86 g/mol
Exact Mass482.04
IUPAC Name5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
SMILESCOc1ccc(CN2CC3(CCC(COSC)C3)c3c2ncc(Br)c3Cl)cc1
InChIInChI=1S/C21H24BrClN2O2S/c1-26-16-5-3-14(4-6-16)11-25-13-21(8-7-15(9-21)12-27-28-2)18-19(23)17(22)10-24-20(18)25/h3-6,10,15H,7-9,11-13H2,1-2H3
InChIKeyHEQUENVJXCHHNI-UHFFFAOYSA-N
XLogP5.86
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.86
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
CID 156771800
(3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
CID 146537961
1-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine;2-[(1'S,3R)-5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-yl]-1,2,4-triazol-3-amine
CID 167633632
(1'S,2'S,3R)-5-bromo-4-chloro-2'-methoxy-1-[(4-methylphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ol;(1'R,2'R,3S)-5-bromo-4-chloro-2'-methoxy-1-[(4-methylphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ol
CID 167534960
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
1-[(4-methoxyphenyl)methyl]-4,6-dimethylspiro[2H-indole-3,1'-cyclohexane]
CID 102283703
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 86637523
2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
CID 169175235
(1S,5R)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 154598891
3-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-1,3-diazaspiro[4.5]decan-2-one
CID 155655261
2-chloro-8-[(4-methoxyphenyl)methyl]-5,7-dihydropteridin-6-one
CID 175229386
1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]
CID 172759632

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
The IUPAC name of 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] (CID 146536911) is 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane].
What is the SMILES notation for 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
The canonical SMILES for 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] is COc1ccc(CN2CC3(CCC(COSC)C3)c3c2ncc(Br)c3Cl)cc1.
What is the InChIKey of 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
The InChIKey is HEQUENVJXCHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2S/c1-26-16-5-3-14(4-6-16)11-25-13-21(8-7-15(9-21)12-27-28-2)18-19(23)17(22)10-24-20(18)25/h3-6,10,15H,7-9,11-13H2,1-2H3.
What are the key properties of 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] has a molecular weight of 483.86 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] is sourced from PubChem (CID 146536911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).