(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C33H38N2O2 — CID 162644171

IUPAC(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(N(C)C)cc3)ccc21
InChIInChI=1S/C33H38N2O2/c1-5-6-7-8-9-10-21-35-31-18-14-26(24(2)36)22-29(31)30-23-27(15-19-32(30)35)33(37)20-13-25-11-16-28(17-12-25)34(3)4/h11-20,22-23H,5-10,21H2,1-4H3/b20-13+
InChIKeyKAXRJQOMBMBSPV-DEDYPNTBSA-N
MW494.68 g/mol
LogP8.32
Rot. Bonds12

About (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 162644171) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID162644171
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(N(C)C)cc3)ccc21
InChIInChI=1S/C33H38N2O2/c1-5-6-7-8-9-10-21-35-31-18-14-26(24(2)36)22-29(31)30-23-27(15-19-32(30)35)33(37)20-13-25-11-16-28(17-12-25)34(3)4/h11-20,22-23H,5-10,21H2,1-4H3/b20-13+
InChIKeyKAXRJQOMBMBSPV-DEDYPNTBSA-N
XLogP8.32
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 10382701
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Jwh 015
CID 4273754
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
Jwh-007
CID 10360860
Tubastatin A
CID 49850262
(4-Fluoronaphthalen-1-yl)(1-pentyl-1h-indol-3-yl)methanone
CID 71454236
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 11616723
1,1'-(9-(2-((1-Methylethyl)amino)ethyl)-9H-carbazole-3,6-diyl)bis(ethanone)
CID 44519124
(1-hexyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 52224389
Jwh-167
CID 44397502

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 162644171) is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(N(C)C)cc3)ccc21.
What is the InChIKey of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is KAXRJQOMBMBSPV-DEDYPNTBSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-5-6-7-8-9-10-21-35-31-18-14-26(24(2)36)22-29(31)30-23-27(15-19-32(30)35)33(37)20-13-25-11-16-28(17-12-25)34(3)4/h11-20,22-23H,5-10,21H2,1-4H3/b20-13+.
What are the key properties of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 494.68 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 162644171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).