(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one

C31H32BrNO2 — CID 162660394

IUPAC(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(Br)cc3)ccc21
InChIInChI=1S/C31H32BrNO2/c1-3-4-5-6-7-8-19-33-29-16-12-24(22(2)34)20-27(29)28-21-25(13-17-30(28)33)31(35)18-11-23-9-14-26(32)15-10-23/h9-18,20-21H,3-8,19H2,1-2H3/b18-11+
InChIKeyAHLREDDQFLTNJQ-WOJGMQOQSA-N
MW530.51 g/mol
LogP9.02
Rot. Bonds11

About (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one

(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one (PubChem CID 162660394) has the molecular formula C31H32BrNO2 and a molecular weight of 530.51 g/mol. Its IUPAC name is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one
PubChem CID162660394
Molecular FormulaC31H32BrNO2
Molecular Weight530.51 g/mol
Exact Mass529.16
IUPAC Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(Br)cc3)ccc21
InChIInChI=1S/C31H32BrNO2/c1-3-4-5-6-7-8-19-33-29-16-12-24(22(2)34)20-27(29)28-21-25(13-17-30(28)33)31(35)18-11-23-9-14-26(32)15-10-23/h9-18,20-21H,3-8,19H2,1-2H3/b18-11+
InChIKeyAHLREDDQFLTNJQ-WOJGMQOQSA-N
XLogP9.02
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-acetylphenyl)-1-(9-butylcarbazol-3-yl)prop-2-en-1-one
CID 102199280
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
(E)-3-(9-hexylcarbazol-3-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 102452821
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
1-[6-acetyl-9-(2-bromoethyl)carbazol-3-yl]ethanone
CID 58544922
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
1-(6-bromo-9-hexylcarbazol-3-yl)-N-[4-[(6-bromo-9-hexylcarbazol-3-yl)methylideneamino]phenyl]methanimine
CID 101382330
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
2,7-dibromo-9-tetracontylcarbazole
CID 141357666
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one (CID 162660394) is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one is CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(Br)cc3)ccc21.
What is the InChIKey of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is AHLREDDQFLTNJQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C31H32BrNO2/c1-3-4-5-6-7-8-19-33-29-16-12-24(22(2)34)20-27(29)28-21-25(13-17-30(28)33)31(35)18-11-23-9-14-26(32)15-10-23/h9-18,20-21H,3-8,19H2,1-2H3/b18-11+.
What are the key properties of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one?
(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 530.51 g/mol, XLogP of 9.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 162660394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).