(2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one

C22H23NO4 — CID 73440849

IUPAC(2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one
SMILESCOc1ccc(OC[C@H]2C=C(C)C[C@@]3(O2)C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C22H23NO4/c1-15-12-18(14-26-17-10-8-16(25-3)9-11-17)27-22(13-15)19-6-4-5-7-20(19)23(2)21(22)24/h4-12,18H,13-14H2,1-3H3/t18-,22+/m1/s1
InChIKeyGIBNPPWHLIQSDG-GCJKJVERSA-N
MW365.43 g/mol
LogP3.68
Rot. Bonds4

About (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one

(2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one (PubChem CID 73440849) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one
PubChem CID73440849
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one
SMILESCOc1ccc(OC[C@H]2C=C(C)C[C@@]3(O2)C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C22H23NO4/c1-15-12-18(14-26-17-10-8-16(25-3)9-11-17)27-22(13-15)19-6-4-5-7-20(19)23(2)21(22)24/h4-12,18H,13-14H2,1-3H3/t18-,22+/m1/s1
InChIKeyGIBNPPWHLIQSDG-GCJKJVERSA-N
XLogP3.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one?
The IUPAC name of (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one (CID 73440849) is (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one.
What is the SMILES notation for (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one?
The canonical SMILES for (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one is COc1ccc(OC[C@H]2C=C(C)C[C@@]3(O2)C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one?
The InChIKey is GIBNPPWHLIQSDG-GCJKJVERSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15-12-18(14-26-17-10-8-16(25-3)9-11-17)27-22(13-15)19-6-4-5-7-20(19)23(2)21(22)24/h4-12,18H,13-14H2,1-3H3/t18-,22+/m1/s1.
What are the key properties of (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one?
(2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one has a molecular weight of 365.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one is sourced from PubChem (CID 73440849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).