(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C28H24N2O6 — CID 26884587

IUPAC(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESC=CCOc1ccc(C(=O)[C@H]2C(c3cccc(OC)c3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C28H24N2O6/c1-4-16-35-18-14-12-17(13-15-18)25(31)23-24(19-8-7-11-22(33-2)26(19)34-3)30-36-28(23)20-9-5-6-10-21(20)29-27(28)32/h4-15,23H,1,16H2,2-3H3,(H,29,32)/t23-,28-/m1/s1
InChIKeyFMGZMCAPKIAZLN-QDPGVEIFSA-N
MW484.51 g/mol
LogP4.35
Rot. Bonds8

About (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 26884587) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID26884587
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESC=CCOc1ccc(C(=O)[C@H]2C(c3cccc(OC)c3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C28H24N2O6/c1-4-16-35-18-14-12-17(13-15-18)25(31)23-24(19-8-7-11-22(33-2)26(19)34-3)30-36-28(23)20-9-5-6-10-21(20)29-27(28)32/h4-15,23H,1,16H2,2-3H3,(H,29,32)/t23-,28-/m1/s1
InChIKeyFMGZMCAPKIAZLN-QDPGVEIFSA-N
XLogP4.35
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4'R)-3'-(2,3-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 98376971
2-[2-[(3R,4'R)-4'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 98382940
2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 44667073
(3S,4'R)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477
(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7555041
(3S,4'S)-3'-(2,5-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 40944335
(3S,4'R)-4'-(4-methylbenzoyl)-3'-(4-methylphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7709369
2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile
CID 40901501
4'-(2,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73400936
4'-(furan-2-carbonyl)-3'-(3-methoxy-4-phenylmethoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 46924740
(2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 100846746
(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7693576

Frequently Asked Questions

What is the IUPAC name of (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 26884587) is (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is C=CCOc1ccc(C(=O)[C@H]2C(c3cccc(OC)c3OC)=NO[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is FMGZMCAPKIAZLN-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-4-16-35-18-14-12-17(13-15-18)25(31)23-24(19-8-7-11-22(33-2)26(19)34-3)30-36-28(23)20-9-5-6-10-21(20)29-27(28)32/h4-15,23H,1,16H2,2-3H3,(H,29,32)/t23-,28-/m1/s1.
What are the key properties of (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 484.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S)-3'-(2,3-dimethoxyphenyl)-4'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 26884587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).