6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione

C28H26N2O5 — CID 127045273

IUPAC6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCCN(CC)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1
InChIInChI=1S/C28H26N2O5/c1-3-29(4-2)13-14-35-20-9-5-17(6-10-20)30-26-22-12-8-18(31)15-23(22)27(33)25(26)21-11-7-19(32)16-24(21)28(30)34/h5-12,15-16,31-32H,3-4,13-14H2,1-2H3
InChIKeySHHHKAVMEUEQFF-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.33
Rot. Bonds7

About 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione

6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127045273) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127045273
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCCN(CC)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1
InChIInChI=1S/C28H26N2O5/c1-3-29(4-2)13-14-35-20-9-5-17(6-10-20)30-26-22-12-8-18(31)15-23(22)27(33)25(26)21-11-7-19(32)16-24(21)28(30)34/h5-12,15-16,31-32H,3-4,13-14H2,1-2H3
InChIKeySHHHKAVMEUEQFF-UHFFFAOYSA-N
XLogP4.33
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione (CID 127045273) is 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione is CCN(CC)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1.
What is the InChIKey of 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is SHHHKAVMEUEQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-29(4-2)13-14-35-20-9-5-17(6-10-20)30-26-22-12-8-18(31)15-23(22)27(33)25(26)21-11-7-19(32)16-24(21)28(30)34/h5-12,15-16,31-32H,3-4,13-14H2,1-2H3.
What are the key properties of 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione?
6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 470.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(diethylamino)ethoxy]phenyl]-3,9-dihydroxyindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127045273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).