7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

C20H27NO2 — CID 175872630

IUPAC7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
SMILESCCCCCCC1CCCc2c([nH]c3c(C(=O)O)cccc23)C1
InChIInChI=1S/C20H27NO2/c1-2-3-4-5-8-14-9-6-10-15-16-11-7-12-17(20(22)23)19(16)21-18(15)13-14/h7,11-12,14,21H,2-6,8-10,13H2,1H3,(H,22,23)
InChIKeyXOBOLSLXWNBMRS-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.33
Rot. Bonds6

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

7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid (PubChem CID 175872630) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid.

Molecular Properties

Compound Name7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
PubChem CID175872630
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
SMILESCCCCCCC1CCCc2c([nH]c3c(C(=O)O)cccc23)C1
InChIInChI=1S/C20H27NO2/c1-2-3-4-5-8-14-9-6-10-15-16-11-7-12-17(20(22)23)19(16)21-18(15)13-14/h7,11-12,14,21H,2-6,8-10,13H2,1H3,(H,22,23)
InChIKeyXOBOLSLXWNBMRS-UHFFFAOYSA-N
XLogP5.33
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid?
The IUPAC name of 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid (CID 175872630) is 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid.
What is the SMILES notation for 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid?
The canonical SMILES for 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid is CCCCCCC1CCCc2c([nH]c3c(C(=O)O)cccc23)C1.
What is the InChIKey of 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid?
The InChIKey is XOBOLSLXWNBMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-3-4-5-8-14-9-6-10-15-16-11-7-12-17(20(22)23)19(16)21-18(15)13-14/h7,11-12,14,21H,2-6,8-10,13H2,1H3,(H,22,23).
What are the key properties of 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid?
7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid is sourced from PubChem (CID 175872630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).