ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate

C24H32N2O3 — CID 16723134

IUPACethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIInChI=1S/C24H32N2O3/c1-5-29-21(27)9-11-25-10-8-17-12-18(6-7-20(17)25)22(28)26-16-24(4)14-19(26)13-23(2,3)15-24/h6-8,10,12,19H,5,9,11,13-16H2,1-4H3
InChIKeyXUENQTYWYCCBGX-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.64
Rot. Bonds5

About ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate

ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate (PubChem CID 16723134) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate
PubChem CID16723134
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nameethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIInChI=1S/C24H32N2O3/c1-5-29-21(27)9-11-25-10-8-17-12-18(6-7-20(17)25)22(28)26-16-24(4)14-19(26)13-23(2,3)15-24/h6-8,10,12,19H,5,9,11,13-16H2,1-4H3
InChIKeyXUENQTYWYCCBGX-UHFFFAOYSA-N
XLogP4.64
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate (CID 16723134) is ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate is CCOC(=O)CCn1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21.
What is the InChIKey of ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
The InChIKey is XUENQTYWYCCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-29-21(27)9-11-25-10-8-17-12-18(6-7-20(17)25)22(28)26-16-24(4)14-19(26)13-23(2,3)15-24/h6-8,10,12,19H,5,9,11,13-16H2,1-4H3.
What are the key properties of ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
ethyl 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate has a molecular weight of 396.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 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)indol-1-yl]propanoate is sourced from PubChem (CID 16723134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).