methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate

C24H32N2O3 — CID 16722321

IUPACmethyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate
SMILESCOC(=O)C(C)Cn1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIInChI=1S/C24H32N2O3/c1-16(22(28)29-5)13-25-9-8-17-10-18(6-7-20(17)25)21(27)26-15-24(4)12-19(26)11-23(2,3)14-24/h6-10,16,19H,11-15H2,1-5H3
InChIKeyBMKXRSAGBPCDEF-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.49
Rot. Bonds4

About methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate

methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate (PubChem CID 16722321) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate
PubChem CID16722321
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Namemethyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate
SMILESCOC(=O)C(C)Cn1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIInChI=1S/C24H32N2O3/c1-16(22(28)29-5)13-25-9-8-17-10-18(6-7-20(17)25)21(27)26-15-24(4)12-19(26)11-23(2,3)14-24/h6-10,16,19H,11-15H2,1-5H3
InChIKeyBMKXRSAGBPCDEF-UHFFFAOYSA-N
XLogP4.49
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
The IUPAC name of methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate (CID 16722321) is methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate is COC(=O)C(C)Cn1ccc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21.
What is the InChIKey of methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
The InChIKey is BMKXRSAGBPCDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-16(22(28)29-5)13-25-9-8-17-10-18(6-7-20(17)25)21(27)26-15-24(4)12-19(26)11-23(2,3)14-24/h6-10,16,19H,11-15H2,1-5H3.
What are the key properties of methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate?
methyl 2-methyl-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 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoate is sourced from PubChem (CID 16722321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).