2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione

C21H17ClN2O2 — CID 8741583

IUPAC2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc2c3c([nH]c12)CCCC3
InChIInChI=1S/C21H17ClN2O2/c22-13-9-12(19-17(10-13)14-5-3-4-8-18(14)23-19)11-24-20(25)15-6-1-2-7-16(15)21(24)26/h1-2,6-7,9-10,23H,3-5,8,11H2
InChIKeyAVMAPSKDEGTBKC-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.50
Rot. Bonds2

About 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione

2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione (PubChem CID 8741583) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione
PubChem CID8741583
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc2c3c([nH]c12)CCCC3
InChIInChI=1S/C21H17ClN2O2/c22-13-9-12(19-17(10-13)14-5-3-4-8-18(14)23-19)11-24-20(25)15-6-1-2-7-16(15)21(24)26/h1-2,6-7,9-10,23H,3-5,8,11H2
InChIKeyAVMAPSKDEGTBKC-UHFFFAOYSA-N
XLogP4.50
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione (CID 8741583) is 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(Cl)cc2c3c([nH]c12)CCCC3.
What is the InChIKey of 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is AVMAPSKDEGTBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c22-13-9-12(19-17(10-13)14-5-3-4-8-18(14)23-19)11-24-20(25)15-6-1-2-7-16(15)21(24)26/h1-2,6-7,9-10,23H,3-5,8,11H2.
What are the key properties of 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione?
2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 364.83 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 8741583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).