(1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one

C24H24BrNO3 — CID 139218226

IUPAC(1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(CC3=C(CCC3)[C@@H](COCc3ccccc3)O2)c2c(Br)cccc21
InChIInChI=1S/C24H24BrNO3/c1-26-20-12-6-11-19(25)22(20)24(23(26)27)13-17-9-5-10-18(17)21(29-24)15-28-14-16-7-3-2-4-8-16/h2-4,6-8,11-12,21H,5,9-10,13-15H2,1H3/t21-,24-/m1/s1
InChIKeyLWSXRLBUXHYLPR-ZJSXRUAMSA-N
MW454.36 g/mol
LogP5.11
Rot. Bonds4

About (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one

(1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one (PubChem CID 139218226) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one
PubChem CID139218226
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Name(1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(CC3=C(CCC3)[C@@H](COCc3ccccc3)O2)c2c(Br)cccc21
InChIInChI=1S/C24H24BrNO3/c1-26-20-12-6-11-19(25)22(20)24(23(26)27)13-17-9-5-10-18(17)21(29-24)15-28-14-16-7-3-2-4-8-16/h2-4,6-8,11-12,21H,5,9-10,13-15H2,1H3/t21-,24-/m1/s1
InChIKeyLWSXRLBUXHYLPR-ZJSXRUAMSA-N
XLogP5.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one
CID 139218217
(3S,6'R)-4-bromo-1-methyl-6'-propylspiro[indole-3,2'-oxane]-2,4'-dione
CID 134134061
4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
CID 75307835
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10593258
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
(5S)-5-(phenylmethoxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 13339835
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine
CID 57251845
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
3,3-dimethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10989192
benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate
CID 69036027

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one?
The IUPAC name of (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one (CID 139218226) is (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one.
What is the SMILES notation for (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one?
The canonical SMILES for (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one is CN1C(=O)[C@@]2(CC3=C(CCC3)[C@@H](COCc3ccccc3)O2)c2c(Br)cccc21.
What is the InChIKey of (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one?
The InChIKey is LWSXRLBUXHYLPR-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-26-20-12-6-11-19(25)22(20)24(23(26)27)13-17-9-5-10-18(17)21(29-24)15-28-14-16-7-3-2-4-8-16/h2-4,6-8,11-12,21H,5,9-10,13-15H2,1H3/t21-,24-/m1/s1.
What are the key properties of (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one?
(1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one has a molecular weight of 454.36 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-4'-bromo-1'-methyl-1-(phenylmethoxymethyl)spiro[4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-3,3'-indole]-2'-one is sourced from PubChem (CID 139218226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).