9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C27H29N3O3 — CID 66833908

IUPAC9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCOc1cc2c(cc1C(C)=O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C27H29N3O3/c1-6-30(7-2)10-11-33-23-14-21-20(13-19(23)16(3)31)25(32)24-18-9-8-17(15-28)12-22(18)29-26(24)27(21,4)5/h8-9,12-14,29H,6-7,10-11H2,1-5H3
InChIKeyKEYPAOJCOWRFJB-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.83
Rot. Bonds7

About 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66833908) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66833908
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCN(CC)CCOc1cc2c(cc1C(C)=O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C27H29N3O3/c1-6-30(7-2)10-11-33-23-14-21-20(13-19(23)16(3)31)25(32)24-18-9-8-17(15-28)12-22(18)29-26(24)27(21,4)5/h8-9,12-14,29H,6-7,10-11H2,1-5H3
InChIKeyKEYPAOJCOWRFJB-UHFFFAOYSA-N
XLogP4.83
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66833908) is 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCN(CC)CCOc1cc2c(cc1C(C)=O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is KEYPAOJCOWRFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-6-30(7-2)10-11-33-23-14-21-20(13-19(23)16(3)31)25(32)24-18-9-8-17(15-28)12-22(18)29-26(24)27(21,4)5/h8-9,12-14,29H,6-7,10-11H2,1-5H3.
What are the key properties of 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 443.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66833908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).