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

C25H27N3O5 — CID 176542046

IUPAC1-[(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
SMILESCC1(C)C[C@@H](c2ccc3c(c2)cc(C(=O)O)n3[C@@]2(C3=NC(=C=O)ON3)C[C@@H]2C2CC2)CCO1
InChIInChI=1S/C25H27N3O5/c1-24(2)11-16(7-8-32-24)15-5-6-19-17(9-15)10-20(22(30)31)28(19)25(12-18(25)14-3-4-14)23-26-21(13-29)33-27-23/h5-6,9-10,14,16,18H,3-4,7-8,11-12H2,1-2H3,(H,26,27)(H,30,31)/t16-,18+,25-/m0/s1
InChIKeyXSFRWWDOMNFKTK-UVNWJPITSA-N
MW449.51 g/mol
LogP3.74
Rot. Bonds5

About 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

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 (PubChem CID 176542046) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID176542046
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name1-[(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
SMILESCC1(C)C[C@@H](c2ccc3c(c2)cc(C(=O)O)n3[C@@]2(C3=NC(=C=O)ON3)C[C@@H]2C2CC2)CCO1
InChIInChI=1S/C25H27N3O5/c1-24(2)11-16(7-8-32-24)15-5-6-19-17(9-15)10-20(22(30)31)28(19)25(12-18(25)14-3-4-14)23-26-21(13-29)33-27-23/h5-6,9-10,14,16,18H,3-4,7-8,11-12H2,1-2H3,(H,26,27)(H,30,31)/t16-,18+,25-/m0/s1
InChIKeyXSFRWWDOMNFKTK-UVNWJPITSA-N
XLogP3.74
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid
CID 170528971
6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
CID 175960459
3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 176944864
ethyl 1-[(1S,2S)-1-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)-2-methylcyclopropyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177358965
3-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 167350221
ethyl 1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@@H](c2ccc3c(c2)cc(C(=O)O)n3[C@@]2(C3=NC(=C=O)ON3)C[C@@H]2C2CC2)CCO1.
What is the InChIKey of 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?
The InChIKey is XSFRWWDOMNFKTK-UVNWJPITSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-24(2)11-16(7-8-32-24)15-5-6-19-17(9-15)10-20(22(30)31)28(19)25(12-18(25)14-3-4-14)23-26-21(13-29)33-27-23/h5-6,9-10,14,16,18H,3-4,7-8,11-12H2,1-2H3,(H,26,27)(H,30,31)/t16-,18+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176542046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).