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

C22H28N2O3 — CID 16723135

IUPAC3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(ccn3CCC(=O)O)c2)C1
InChIInChI=1S/C22H28N2O3/c1-21(2)11-17-12-22(3,13-21)14-24(17)20(27)16-4-5-18-15(10-16)6-8-23(18)9-7-19(25)26/h4-6,8,10,17H,7,9,11-14H2,1-3H3,(H,25,26)
InChIKeyQGBVQHBOQUKRTL-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.16
Rot. Bonds4

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

3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid (PubChem CID 16723135) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid
PubChem CID16723135
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(ccn3CCC(=O)O)c2)C1
InChIInChI=1S/C22H28N2O3/c1-21(2)11-17-12-22(3,13-21)14-24(17)20(27)16-4-5-18-15(10-16)6-8-23(18)9-7-19(25)26/h4-6,8,10,17H,7,9,11-14H2,1-3H3,(H,25,26)
InChIKeyQGBVQHBOQUKRTL-UHFFFAOYSA-N
XLogP4.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid (CID 16723135) is 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid is CC1(C)CC2CC(C)(CN2C(=O)c2ccc3c(ccn3CCC(=O)O)c2)C1.
What is the InChIKey of 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid?
The InChIKey is QGBVQHBOQUKRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-21(2)11-17-12-22(3,13-21)14-24(17)20(27)16-4-5-18-15(10-16)6-8-23(18)9-7-19(25)26/h4-6,8,10,17H,7,9,11-14H2,1-3H3,(H,25,26).
What are the key properties of 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid?
3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid has a molecular weight of 368.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 16723135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).