ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate

C25H33N3O4 — CID 57456444

IUPACethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1c[nH]c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc12
InChIInChI=1S/C25H33N3O4/c1-5-32-21(29)8-9-26-22(30)19-13-27-20-7-6-16(10-18(19)20)23(31)28-15-25(4)12-17(28)11-24(2,3)14-25/h6-7,10,13,17,27H,5,8-9,11-12,14-15H2,1-4H3,(H,26,30)
InChIKeyZPVCURRGCDGYLA-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.89
Rot. Bonds6

About ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate

ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate (PubChem CID 57456444) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate
PubChem CID57456444
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nameethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1c[nH]c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc12
InChIInChI=1S/C25H33N3O4/c1-5-32-21(29)8-9-26-22(30)19-13-27-20-7-6-16(10-18(19)20)23(31)28-15-25(4)12-17(28)11-24(2,3)14-25/h6-7,10,13,17,27H,5,8-9,11-12,14-15H2,1-4H3,(H,26,30)
InChIKeyZPVCURRGCDGYLA-UHFFFAOYSA-N
XLogP3.89
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carboxamide
CID 57481105
methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate
CID 11292117
5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid
CID 89021832
ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate
CID 16723134
1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone
CID 57456451
1H-indol-5-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131698
[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 57456450
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
1H-indol-6-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 40947418
ethyl 4-[(5-amino-1H-indole-3-carbonyl)amino]butanoate
CID 64581541
(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2311582
ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid
CID 69107715

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate (CID 57456444) is ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1c[nH]c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc12.
What is the InChIKey of ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate?
The InChIKey is ZPVCURRGCDGYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-32-21(29)8-9-26-22(30)19-13-27-20-7-6-16(10-18(19)20)23(31)28-15-25(4)12-17(28)11-24(2,3)14-25/h6-7,10,13,17,27H,5,8-9,11-12,14-15H2,1-4H3,(H,26,30).
What are the key properties of ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate?
ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate has a molecular weight of 439.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 57456444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).