(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

C40H44Br2Cl2N4O4 — CID 167534960

IUPAC(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
SMILESCO[C@@H]1C[C@]2(C[C@H]1O)CN(Cc1ccc(C)cc1)c1ncc(Br)c(Cl)c12.CO[C@H]1C[C@@]2(C[C@@H]1O)CN(Cc1ccc(C)cc1)c1ncc(Br)c(Cl)c12
InChIInChI=1S/2C20H22BrClN2O2/c2*1-12-3-5-13(6-4-12)10-24-11-20(7-15(25)16(8-20)26-2)17-18(22)14(21)9-23-19(17)24/h2*3-6,9,15-16,25H,7-8,10-11H2,1-2H3/t2*15-,16-,20-/m10/s1
InChIKeyALFJATYEUNKYIN-VLLYBNKDSA-N
MW875.53 g/mol
LogP8.47
Rot. Bonds6

About (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

(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 (PubChem CID 167534960) has the molecular formula C40H44Br2Cl2N4O4 and a molecular weight of 875.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167534960
Molecular FormulaC40H44Br2Cl2N4O4
Molecular Weight875.53 g/mol
Exact Mass872.11
IUPAC Name(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
SMILESCO[C@@H]1C[C@]2(C[C@H]1O)CN(Cc1ccc(C)cc1)c1ncc(Br)c(Cl)c12.CO[C@H]1C[C@@]2(C[C@@H]1O)CN(Cc1ccc(C)cc1)c1ncc(Br)c(Cl)c12
InChIInChI=1S/2C20H22BrClN2O2/c2*1-12-3-5-13(6-4-12)10-24-11-20(7-15(25)16(8-20)26-2)17-18(22)14(21)9-23-19(17)24/h2*3-6,9,15-16,25H,7-8,10-11H2,1-2H3/t2*15-,16-,20-/m10/s1
InChIKeyALFJATYEUNKYIN-VLLYBNKDSA-N
XLogP8.47
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.53
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C[C@]2(C[C@H]1O)CN(Cc1ccc(C)cc1)c1ncc(Br)c(Cl)c12.CO[C@H]1C[C@@]2(C[C@@H]1O)CN(Cc1ccc(C)cc1)c1ncc(Br)c(Cl)c12.
What is the InChIKey of (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?
The InChIKey is ALFJATYEUNKYIN-VLLYBNKDSA-N. The full InChI is InChI=1S/2C20H22BrClN2O2/c2*1-12-3-5-13(6-4-12)10-24-11-20(7-15(25)16(8-20)26-2)17-18(22)14(21)9-23-19(17)24/h2*3-6,9,15-16,25H,7-8,10-11H2,1-2H3/t2*15-,16-,20-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 875.53 g/mol, XLogP of 8.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167534960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).