11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid

C22H21NO2 — CID 11695645

IUPAC11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1ccccc1-3
InChIInChI=1S/C22H21NO2/c24-22(25)15-10-11-18-19(12-15)23-13-16-8-4-5-9-17(16)21(23)20(18)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,25)
InChIKeyHBGPABVOJDCWGZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.42
Rot. Bonds2

About 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid

11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid (PubChem CID 11695645) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid.

Molecular Properties

Compound Name11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid
PubChem CID11695645
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1ccccc1-3
InChIInChI=1S/C22H21NO2/c24-22(25)15-10-11-18-19(12-15)23-13-16-8-4-5-9-17(16)21(23)20(18)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,25)
InChIKeyHBGPABVOJDCWGZ-UHFFFAOYSA-N
XLogP5.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid?
The IUPAC name of 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid (CID 11695645) is 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid.
What is the SMILES notation for 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid?
The canonical SMILES for 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1ccccc1-3.
What is the InChIKey of 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid?
The InChIKey is HBGPABVOJDCWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c24-22(25)15-10-11-18-19(12-15)23-13-16-8-4-5-9-17(16)21(23)20(18)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H,24,25).
What are the key properties of 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid?
11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid is sourced from PubChem (CID 11695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).