4-[(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 176539248

IUPAC4-[(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)c2cccc([C@H]3CCOC(C)(C)C3)c12
InChIInChI=1S/C24H27N3O6/c1-13-10-24(13,22-25-17(12-28)33-26-22)27-16-7-5-6-15(14-8-9-32-23(2,3)11-14)18(16)20(31-4)19(27)21(29)30/h5-7,13-14H,8-11H2,1-4H3,(H,25,26)(H,29,30)/t13-,14-,24-/m0/s1
InChIKeyFNMRAIVPIROVFB-XACMVJRISA-N
MW453.50 g/mol
LogP3.36
Rot. Bonds5

About 4-[(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

4-[(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 176539248) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[(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 Name4-[(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 CID176539248
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name4-[(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)c2cccc([C@H]3CCOC(C)(C)C3)c12
InChIInChI=1S/C24H27N3O6/c1-13-10-24(13,22-25-17(12-28)33-26-22)27-16-7-5-6-15(14-8-9-32-23(2,3)11-14)18(16)20(31-4)19(27)21(29)30/h5-7,13-14H,8-11H2,1-4H3,(H,25,26)(H,29,30)/t13-,14-,24-/m0/s1
InChIKeyFNMRAIVPIROVFB-XACMVJRISA-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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Related Compounds

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
5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid
CID 176542045
1-[(1S,2R)-2-cyclopropyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indole-2-carboxylic acid
CID 176542046
2-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-6-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]-N-phenylthieno[2,3-b]pyrrole-5-carboxamide
CID 176542043
2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(1S,2S)-2-(2-methoxyethoxymethyl)-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]thieno[2,3-b]pyrrole-5-carboxylic acid
CID 176542063
1-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 83028566
3-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 167350221
ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
CID 177195710
6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
CID 175960459
1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid
CID 167350443
methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 167350114
(2,2-dimethyloxan-4-yl)-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 45210369

Frequently Asked Questions

What is the IUPAC name of 4-[(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 4-[(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 176539248) is 4-[(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 4-[(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 4-[(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)c2cccc([C@H]3CCOC(C)(C)C3)c12.
What is the InChIKey of 4-[(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 FNMRAIVPIROVFB-XACMVJRISA-N. The full InChI is InChI=1S/C24H27N3O6/c1-13-10-24(13,22-25-17(12-28)33-26-22)27-16-7-5-6-15(14-8-9-32-23(2,3)11-14)18(16)20(31-4)19(27)21(29)30/h5-7,13-14H,8-11H2,1-4H3,(H,25,26)(H,29,30)/t13-,14-,24-/m0/s1.
What are the key properties of 4-[(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?
4-[(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 4-[(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 176539248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).