(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione

C23H21ClN2O2 — CID 67106670

IUPAC(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
SMILESCN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc3cc[nH]c3c2)c(Cl)c1
InChIInChI=1S/C23H21ClN2O2/c1-26(2)19-8-6-17(22(24)14-19)7-10-21(28)15-20(27)9-4-16-3-5-18-11-12-25-23(18)13-16/h3-14,25H,15H2,1-2H3/b9-4+,10-7+
InChIKeyYGPVZJSPBFECCO-SXFWLWNESA-N
MW392.89 g/mol
LogP5.14
Rot. Bonds7

About (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione (PubChem CID 67106670) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
PubChem CID67106670
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
SMILESCN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc3cc[nH]c3c2)c(Cl)c1
InChIInChI=1S/C23H21ClN2O2/c1-26(2)19-8-6-17(22(24)14-19)7-10-21(28)15-20(27)9-4-16-3-5-18-11-12-25-23(18)13-16/h3-14,25H,15H2,1-2H3/b9-4+,10-7+
InChIKeyYGPVZJSPBFECCO-SXFWLWNESA-N
XLogP5.14
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione (CID 67106670) is (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione is CN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc3cc[nH]c3c2)c(Cl)c1.
What is the InChIKey of (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is YGPVZJSPBFECCO-SXFWLWNESA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-26(2)19-8-6-17(22(24)14-19)7-10-21(28)15-20(27)9-4-16-3-5-18-11-12-25-23(18)13-16/h3-14,25H,15H2,1-2H3/b9-4+,10-7+.
What are the key properties of (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 392.89 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67106670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).