1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H20N2O3 — CID 84584768

IUPAC1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C18H20N2O3/c21-17(13-6-3-5-11-8-9-19-16(11)13)20-14-7-2-1-4-12(14)10-15(20)18(22)23/h3,5-6,8-9,12,14-15,19H,1-2,4,7,10H2,(H,22,23)
InChIKeyWZBQFYLEFMDEFY-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.03
Rot. Bonds2

About 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 84584768) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID84584768
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C18H20N2O3/c21-17(13-6-3-5-11-8-9-19-16(11)13)20-14-7-2-1-4-12(14)10-15(20)18(22)23/h3,5-6,8-9,12,14-15,19H,1-2,4,7,10H2,(H,22,23)
InChIKeyWZBQFYLEFMDEFY-UHFFFAOYSA-N
XLogP3.03
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 84584768) is 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)c1cccc2cc[nH]c12.
What is the InChIKey of 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is WZBQFYLEFMDEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17(13-6-3-5-11-8-9-19-16(11)13)20-14-7-2-1-4-12(14)10-15(20)18(22)23/h3,5-6,8-9,12,14-15,19H,1-2,4,7,10H2,(H,22,23).
What are the key properties of 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-7-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 84584768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).