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

C20H22BrClN2O2 — CID 146537961

IUPAC(3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
SMILESCOc1ccc(CN2C[C@@]3(CC[C@@H](OC)C3)c3c2ncc(Br)c3Cl)cc1
InChIInChI=1S/C20H22BrClN2O2/c1-25-14-5-3-13(4-6-14)11-24-12-20(8-7-15(9-20)26-2)17-18(22)16(21)10-23-19(17)24/h3-6,10,15H,7-9,11-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyUIRVCEMICJNNKO-QRWLVFNGSA-N
MW437.77 g/mol
LogP4.96
Rot. Bonds4

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

(3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] (PubChem CID 146537961) has the molecular formula C20H22BrClN2O2 and a molecular weight of 437.77 g/mol. Its IUPAC name is (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane].

Molecular Properties

Compound Name(3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
PubChem CID146537961
Molecular FormulaC20H22BrClN2O2
Molecular Weight437.77 g/mol
Exact Mass436.06
IUPAC Name(3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
SMILESCOc1ccc(CN2C[C@@]3(CC[C@@H](OC)C3)c3c2ncc(Br)c3Cl)cc1
InChIInChI=1S/C20H22BrClN2O2/c1-25-14-5-3-13(4-6-14)11-24-12-20(8-7-15(9-20)26-2)17-18(22)16(21)10-23-19(17)24/h3-6,10,15H,7-9,11-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyUIRVCEMICJNNKO-QRWLVFNGSA-N
XLogP4.96
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] with MolForge

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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
5-bromo-4-chloro-1-[(4-methoxyphenyl)methyl]-3'-(methylsulfanyloxymethyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]
CID 146536911
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-8-[(4-methoxyphenyl)methyl]-5,7-dihydropteridin-6-one
CID 175229386
2-bromo-5-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
CID 58268233
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 86637523
4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 134427795
5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371498
2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
CID 169175235

Frequently Asked Questions

What is the IUPAC name of (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
The IUPAC name of (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) is (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane].
What is the SMILES notation for (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
The canonical SMILES for (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] is COc1ccc(CN2C[C@@]3(CC[C@@H](OC)C3)c3c2ncc(Br)c3Cl)cc1.
What is the InChIKey of (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
The InChIKey is UIRVCEMICJNNKO-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H22BrClN2O2/c1-25-14-5-3-13(4-6-14)11-24-12-20(8-7-15(9-20)26-2)17-18(22)16(21)10-23-19(17)24/h3-6,10,15H,7-9,11-12H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane]?
(3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] has a molecular weight of 437.77 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R)-5-bromo-4-chloro-3'-methoxy-1-[(4-methoxyphenyl)methyl]spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclopentane] is sourced from PubChem (CID 146537961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).