3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid

C17H22N2O2 — CID 167936932

IUPAC3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(NCc1ccc2[nH]ccc2c1)C1CC1
InChIInChI=1S/C17H22N2O2/c1-17(2,16(20)21)15(12-4-5-12)19-10-11-3-6-14-13(9-11)7-8-18-14/h3,6-9,12,15,18-19H,4-5,10H2,1-2H3,(H,20,21)
InChIKeyOTJQXZANJHAHSN-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.15
Rot. Bonds6

About 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid

3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid (PubChem CID 167936932) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid
PubChem CID167936932
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(NCc1ccc2[nH]ccc2c1)C1CC1
InChIInChI=1S/C17H22N2O2/c1-17(2,16(20)21)15(12-4-5-12)19-10-11-3-6-14-13(9-11)7-8-18-14/h3,6-9,12,15,18-19H,4-5,10H2,1-2H3,(H,20,21)
InChIKeyOTJQXZANJHAHSN-UHFFFAOYSA-N
XLogP3.15
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid (CID 167936932) is 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(NCc1ccc2[nH]ccc2c1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid?
The InChIKey is OTJQXZANJHAHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,16(20)21)15(12-4-5-12)19-10-11-3-6-14-13(9-11)7-8-18-14/h3,6-9,12,15,18-19H,4-5,10H2,1-2H3,(H,20,21).
What are the key properties of 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid?
3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid has a molecular weight of 286.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(1H-indol-5-ylmethylamino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167936932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).