HBGPABVOJDCWGZ-UHFFFAOYSA-N

Name: HBGPABVOJDCWGZ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₁NO₂ — CID 11695645

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 HBGPABVOJDCWGZ-UHFFFAOYSA-N

HBGPABVOJDCWGZ-UHFFFAOYSA-N (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 Name	HBGPABVOJDCWGZ-UHFFFAOYSA-N
PubChem CID	11695645
Molecular Formula	C₂₂H₂₁NO₂
Molecular Weight	331.42 g/mol
Exact Mass	331.16
IUPAC Name	11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid
SMILES	O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1ccccc1-3
InChI	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)
InChIKey	HBGPABVOJDCWGZ-UHFFFAOYSA-N
XLogP	5.42
TPSA	42.23 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of HBGPABVOJDCWGZ-UHFFFAOYSA-N?

The IUPAC name of HBGPABVOJDCWGZ-UHFFFAOYSA-N (CID 11695645) is 11-cyclohexyl-6H-isoindolo[2,1-a]indole-3-carboxylic acid.

What is the SMILES notation for HBGPABVOJDCWGZ-UHFFFAOYSA-N?

The canonical SMILES for HBGPABVOJDCWGZ-UHFFFAOYSA-N is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1ccccc1-3.

What is the InChIKey of HBGPABVOJDCWGZ-UHFFFAOYSA-N?

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 HBGPABVOJDCWGZ-UHFFFAOYSA-N?

HBGPABVOJDCWGZ-UHFFFAOYSA-N 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 HBGPABVOJDCWGZ-UHFFFAOYSA-N is sourced from PubChem (CID 11695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 11695645 — identifiers, structure, computed properties (public domain)

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