4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one

C21H20BrNO3 — CID 75307835

IUPAC4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
SMILESCC1=CC(COCc2ccccc2)OC2(C1)C(=O)Nc1cccc(Br)c12
InChIInChI=1S/C21H20BrNO3/c1-14-10-16(13-25-12-15-6-3-2-4-7-15)26-21(11-14)19-17(22)8-5-9-18(19)23-20(21)24/h2-10,16H,11-13H2,1H3,(H,23,24)
InChIKeyXUVNTVYKXBTGGX-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.55
Rot. Bonds4

About 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one

4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one (PubChem CID 75307835) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one.

Molecular Properties

Compound Name4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
PubChem CID75307835
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one
SMILESCC1=CC(COCc2ccccc2)OC2(C1)C(=O)Nc1cccc(Br)c12
InChIInChI=1S/C21H20BrNO3/c1-14-10-16(13-25-12-15-6-3-2-4-7-15)26-21(11-14)19-17(22)8-5-9-18(19)23-20(21)24/h2-10,16H,11-13H2,1H3,(H,23,24)
InChIKeyXUVNTVYKXBTGGX-UHFFFAOYSA-N
XLogP4.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
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
(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
5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine
CID 57251845
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10593258
(2S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyl-2H-pyran-5-one
CID 101128231
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
The IUPAC name of 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one (CID 75307835) is 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one.
What is the SMILES notation for 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
The canonical SMILES for 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one is CC1=CC(COCc2ccccc2)OC2(C1)C(=O)Nc1cccc(Br)c12.
What is the InChIKey of 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
The InChIKey is XUVNTVYKXBTGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-14-10-16(13-25-12-15-6-3-2-4-7-15)26-21(11-14)19-17(22)8-5-9-18(19)23-20(21)24/h2-10,16H,11-13H2,1H3,(H,23,24).
What are the key properties of 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one?
4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one has a molecular weight of 414.30 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4'-methyl-2'-(phenylmethoxymethyl)spiro[1H-indole-3,6'-2,5-dihydropyran]-2-one is sourced from PubChem (CID 75307835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).