methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate

C21H27N3O5 — CID 3759676

IUPACmethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)c2c(C)cccc2n1C
InChIInChI=1S/C21H27N3O5/c1-14-5-4-6-15-17(14)18(19(23(15)2)20(26)27-3)22-16(25)13-24-9-7-21(8-10-24)28-11-12-29-21/h4-6H,7-13H2,1-3H3,(H,22,25)
InChIKeyCMHBXGYNDDOESP-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate

methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate (PubChem CID 3759676) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
PubChem CID3759676
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)c2c(C)cccc2n1C
InChIInChI=1S/C21H27N3O5/c1-14-5-4-6-15-17(14)18(19(23(15)2)20(26)27-3)22-16(25)13-24-9-7-21(8-10-24)28-11-12-29-21/h4-6H,7-13H2,1-3H3,(H,22,25)
InChIKeyCMHBXGYNDDOESP-UHFFFAOYSA-N
XLogP2.05
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 5238969
methyl 3-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 665785
N-(2,6-diethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 22197328
methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 7174861
N-(2,6-dimethylphenyl)-2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)acetamide
CID 167289604
N-(3,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 6468728
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-ethoxyphenyl)acetamide
CID 6469271
N-(4-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 6468177
N-(5-chloro-2-pyridinyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 6467673
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methylphenyl)propanamide
CID 109028499
N-(2,6-dimethylphenyl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide
CID 167289629
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55573054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate (CID 3759676) is methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate is COC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)c2c(C)cccc2n1C.
What is the InChIKey of methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
The InChIKey is CMHBXGYNDDOESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-5-4-6-15-17(14)18(19(23(15)2)20(26)27-3)22-16(25)13-24-9-7-21(8-10-24)28-11-12-29-21/h4-6H,7-13H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate?
methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate is sourced from PubChem (CID 3759676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).