ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate

C25H35N3O4 — CID 98176866

IUPACethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3C[C@@H]4C[C@@H]3CC(C)(C)C4)c12
InChIInChI=1S/C25H35N3O4/c1-7-32-24(30)21-15(2)27(5)18-8-9-19(31-6)23(22(18)21)26-20(29)14-28-13-16-10-17(28)12-25(3,4)11-16/h8-9,16-17H,7,10-14H2,1-6H3,(H,26,29)/t16-,17-/m1/s1
InChIKeyRWCMATOEQGUTIZ-IAGOWNOFSA-N
MW441.57 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate

ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate (PubChem CID 98176866) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
PubChem CID98176866
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nameethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3C[C@@H]4C[C@@H]3CC(C)(C)C4)c12
InChIInChI=1S/C25H35N3O4/c1-7-32-24(30)21-15(2)27(5)18-8-9-19(31-6)23(22(18)21)26-20(29)14-28-13-16-10-17(28)12-25(3,4)11-16/h8-9,16-17H,7,10-14H2,1-6H3,(H,26,29)/t16-,17-/m1/s1
InChIKeyRWCMATOEQGUTIZ-IAGOWNOFSA-N
XLogP4.12
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate (CID 98176866) is ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3C[C@@H]4C[C@@H]3CC(C)(C)C4)c12.
What is the InChIKey of ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?
The InChIKey is RWCMATOEQGUTIZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-7-32-24(30)21-15(2)27(5)18-8-9-19(31-6)23(22(18)21)26-20(29)14-28-13-16-10-17(28)12-25(3,4)11-16/h8-9,16-17H,7,10-14H2,1-6H3,(H,26,29)/t16-,17-/m1/s1.
What are the key properties of ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate?
ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 98176866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).