4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile

C29H28N2O2 — CID 149380829

IUPAC4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile
SMILESCCn1c2ccccc2c2cc(C(=O)CCC(C)CCC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H28N2O2/c1-3-31-26-7-5-4-6-24(26)25-18-23(14-15-27(25)31)29(33)17-9-20(2)8-16-28(32)22-12-10-21(19-30)11-13-22/h4-7,10-15,18,20H,3,8-9,16-17H2,1-2H3
InChIKeyYLPQCWNFZLROFW-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.95
Rot. Bonds9

About 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile

4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile (PubChem CID 149380829) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile.

Molecular Properties

Compound Name4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile
PubChem CID149380829
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile
SMILESCCn1c2ccccc2c2cc(C(=O)CCC(C)CCC(=O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H28N2O2/c1-3-31-26-7-5-4-6-24(26)25-18-23(14-15-27(25)31)29(33)17-9-20(2)8-16-28(32)22-12-10-21(19-30)11-13-22/h4-7,10-15,18,20H,3,8-9,16-17H2,1-2H3
InChIKeyYLPQCWNFZLROFW-UHFFFAOYSA-N
XLogP6.95
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)butanediamide
CID 90300485
9-ethylcarbazole-3-carboxylic acid
CID 4912869
1-(9-propylcarbazol-3-yl)butan-1-one
CID 145412526
9-ethylcarbazole-3-carboxylate
CID 7148416
9-ethyl-3-[(E)-2-(9-ethylcarbazol-3-yl)-1,2-diphenylethenyl]carbazole
CID 102220131
N-(3-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
CID 86729719
9-ethyl-N,N-dimethylcarbazole-3-carboxamide
CID 163964567
(9-ethylcarbazol-3-yl)-(2-ethylphenyl)methanone
CID 141364067
[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium
CID 90300539
4-[3-[3-(9-ethylcarbazol-3-yl)-2-oxopropyl]sulfonyl-2-oxopropyl]benzonitrile
CID 159512891
2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 139204592
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3,3-dimethylpentanediamide
CID 90300464

Frequently Asked Questions

What is the IUPAC name of 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile?
The IUPAC name of 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile (CID 149380829) is 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile.
What is the SMILES notation for 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile?
The canonical SMILES for 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile is CCn1c2ccccc2c2cc(C(=O)CCC(C)CCC(=O)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile?
The InChIKey is YLPQCWNFZLROFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-3-31-26-7-5-4-6-24(26)25-18-23(14-15-27(25)31)29(33)17-9-20(2)8-16-28(32)22-12-10-21(19-30)11-13-22/h4-7,10-15,18,20H,3,8-9,16-17H2,1-2H3.
What are the key properties of 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile?
4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile has a molecular weight of 436.56 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile is sourced from PubChem (CID 149380829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).