1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H21N3O2 — CID 55039390

IUPAC1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCn1ccnc1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H21N3O2/c1-2-16-8-7-15-14(16)17-11-6-4-3-5-10(11)9-12(17)13(18)19/h7-8,10-12H,2-6,9H2,1H3,(H,18,19)
InChIKeyDIHBFEVEXPOCTN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.13
Rot. Bonds3

About 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 55039390) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID55039390
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCn1ccnc1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H21N3O2/c1-2-16-8-7-15-14(16)17-11-6-4-3-5-10(11)9-12(17)13(18)19/h7-8,10-12H,2-6,9H2,1H3,(H,18,19)
InChIKeyDIHBFEVEXPOCTN-UHFFFAOYSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 55039390) is 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCn1ccnc1N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DIHBFEVEXPOCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-16-8-7-15-14(16)17-11-6-4-3-5-10(11)9-12(17)13(18)19/h7-8,10-12H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 55039390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).