5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid

C24H27N3O6 — CID 176891632

IUPAC5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid
SMILESCOc1c(C(=O)O)n([C@@]2(C3=NC(=C=O)ON3)C[C@@H]2C)c2ccc([C@H]3CCOC(C)(C)C3)cc12
InChIInChI=1S/C24H27N3O6/c1-13-10-24(13,22-25-18(12-28)33-26-22)27-17-6-5-14(15-7-8-32-23(2,3)11-15)9-16(17)20(31-4)19(27)21(29)30/h5-6,9,13,15H,7-8,10-11H2,1-4H3,(H,25,26)(H,29,30)/t13-,15-,24-/m0/s1
InChIKeyOEPQEDQSGXJFMR-WWDXNRJTSA-N
MW453.50 g/mol
LogP3.36
Rot. Bonds5

About 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid

5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid (PubChem CID 176891632) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid
PubChem CID176891632
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid
SMILESCOc1c(C(=O)O)n([C@@]2(C3=NC(=C=O)ON3)C[C@@H]2C)c2ccc([C@H]3CCOC(C)(C)C3)cc12
InChIInChI=1S/C24H27N3O6/c1-13-10-24(13,22-25-18(12-28)33-26-22)27-17-6-5-14(15-7-8-32-23(2,3)11-15)9-16(17)20(31-4)19(27)21(29)30/h5-6,9,13,15H,7-8,10-11H2,1-4H3,(H,25,26)(H,29,30)/t13-,15-,24-/m0/s1
InChIKeyOEPQEDQSGXJFMR-WWDXNRJTSA-N
XLogP3.36
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid?
The IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid (CID 176891632) is 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid is COc1c(C(=O)O)n([C@@]2(C3=NC(=C=O)ON3)C[C@@H]2C)c2ccc([C@H]3CCOC(C)(C)C3)cc12.
What is the InChIKey of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid?
The InChIKey is OEPQEDQSGXJFMR-WWDXNRJTSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-13-10-24(13,22-25-18(12-28)33-26-22)27-17-6-5-14(15-7-8-32-23(2,3)11-15)9-16(17)20(31-4)19(27)21(29)30/h5-6,9,13,15H,7-8,10-11H2,1-4H3,(H,25,26)(H,29,30)/t13-,15-,24-/m0/s1.
What are the key properties of 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid?
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid is sourced from PubChem (CID 176891632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).