2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione

C21H14N2O2 — CID 67621762

IUPAC2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc2c3c([nH]c12)C=CC=CC3
InChIInChI=1S/C21H14N2O2/c24-20-15-8-4-5-9-16(15)21(25)23(20)18-12-6-10-14-13-7-2-1-3-11-17(13)22-19(14)18/h1-6,8-12,22H,7H2
InChIKeyMAYCMHYUKIFMSV-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.09
Rot. Bonds1

About 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione

2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione (PubChem CID 67621762) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione
PubChem CID67621762
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc2c3c([nH]c12)C=CC=CC3
InChIInChI=1S/C21H14N2O2/c24-20-15-8-4-5-9-16(15)21(25)23(20)18-12-6-10-14-13-7-2-1-3-11-17(13)22-19(14)18/h1-6,8-12,22H,7H2
InChIKeyMAYCMHYUKIFMSV-UHFFFAOYSA-N
XLogP4.09
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione (CID 67621762) is 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc2c3c([nH]c12)C=CC=CC3.
What is the InChIKey of 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione?
The InChIKey is MAYCMHYUKIFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c24-20-15-8-4-5-9-16(15)21(25)23(20)18-12-6-10-14-13-7-2-1-3-11-17(13)22-19(14)18/h1-6,8-12,22H,7H2.
What are the key properties of 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione?
2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione has a molecular weight of 326.36 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,10-dihydrocyclohepta[b]indol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 67621762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).