5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid

C14H17NO2 — CID 84694597

IUPAC5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1NC1CCCCCC21
InChIInChI=1S/C14H17NO2/c16-14(17)11-7-4-6-10-9-5-2-1-3-8-12(9)15-13(10)11/h4,6-7,9,12,15H,1-3,5,8H2,(H,16,17)
InChIKeyCICGGVYKIKVRBG-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.23
Rot. Bonds1

About 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid

5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid (PubChem CID 84694597) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid.

Molecular Properties

Compound Name5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid
PubChem CID84694597
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1NC1CCCCCC21
InChIInChI=1S/C14H17NO2/c16-14(17)11-7-4-6-10-9-5-2-1-3-8-12(9)15-13(10)11/h4,6-7,9,12,15H,1-3,5,8H2,(H,16,17)
InChIKeyCICGGVYKIKVRBG-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid?
The IUPAC name of 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid (CID 84694597) is 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid.
What is the SMILES notation for 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid?
The canonical SMILES for 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid is O=C(O)c1cccc2c1NC1CCCCCC21.
What is the InChIKey of 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid?
The InChIKey is CICGGVYKIKVRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(17)11-7-4-6-10-9-5-2-1-3-8-12(9)15-13(10)11/h4,6-7,9,12,15H,1-3,5,8H2,(H,16,17).
What are the key properties of 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid?
5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid is sourced from PubChem (CID 84694597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).