methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C17H23N3O3 — CID 124726790

IUPACmethyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)Nc1ccncc1
InChIInChI=1S/C17H23N3O3/c1-23-17(22)15-10-12-4-2-3-5-14(12)20(15)11-16(21)19-13-6-8-18-9-7-13/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,18,19,21)/t12-,14+,15-/m0/s1
InChIKeyCJPRCFHVWIVKAL-CFVMTHIKSA-N
MW317.39 g/mol
LogP1.83
Rot. Bonds4

About methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124726790) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124726790
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namemethyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)Nc1ccncc1
InChIInChI=1S/C17H23N3O3/c1-23-17(22)15-10-12-4-2-3-5-14(12)20(15)11-16(21)19-13-6-8-18-9-7-13/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,18,19,21)/t12-,14+,15-/m0/s1
InChIKeyCJPRCFHVWIVKAL-CFVMTHIKSA-N
XLogP1.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124743880
methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
methyl (2S,3aS,7aS)-1-[2-(2-carbamoylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 52501599
methyl (2S,3aS,7aR)-1-[2-oxo-2-(quinolin-5-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124789926
methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663661
methyl (2S,3aR,7aR)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788695
methyl 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663345
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47055435
methyl 1-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47055433
methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663761

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124726790) is methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)Nc1ccncc1.
What is the InChIKey of methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is CJPRCFHVWIVKAL-CFVMTHIKSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-23-17(22)15-10-12-4-2-3-5-14(12)20(15)11-16(21)19-13-6-8-18-9-7-13/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,18,19,21)/t12-,14+,15-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124726790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).