butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol

C33H30ClNO4 — CID 142965975

IUPACbutanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol
SMILESCO.Cc1cn(Cc2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc(Cl)cc12.O=CCCC=O
InChIInChI=1S/C28H20ClNO.C4H6O2.CH4O/c1-18-16-30(26-14-13-21(29)15-25(18)26)17-19-9-11-20(12-10-19)22-6-4-7-24-23-5-2-3-8-27(23)31-28(22)24;5-3-1-2-4-6;1-2/h2-16H,17H2,1H3;3-4H,1-2H2;2H,1H3
InChIKeyGIEUBNFSSRAKDC-UHFFFAOYSA-N
MW540.06 g/mol
LogP7.99
Rot. Bonds6

About butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol

butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol (PubChem CID 142965975) has the molecular formula C33H30ClNO4 and a molecular weight of 540.06 g/mol. Its IUPAC name is butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol.

Molecular Properties

Compound Namebutanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol
PubChem CID142965975
Molecular FormulaC33H30ClNO4
Molecular Weight540.06 g/mol
Exact Mass539.19
IUPAC Namebutanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol
SMILESCO.Cc1cn(Cc2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc(Cl)cc12.O=CCCC=O
InChIInChI=1S/C28H20ClNO.C4H6O2.CH4O/c1-18-16-30(26-14-13-21(29)15-25(18)26)17-19-9-11-20(12-10-19)22-6-4-7-24-23-5-2-3-8-27(23)31-28(22)24;5-3-1-2-4-6;1-2/h2-16H,17H2,1H3;3-4H,1-2H2;2H,1H3
InChIKeyGIEUBNFSSRAKDC-UHFFFAOYSA-N
XLogP7.99
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol 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

3-(1-(2-(5-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11360898
4-(1-Benzhydryl-5-chloro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 44359651
4-Chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
CID 164616515
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-4-(furan-2-ylmethyl)benzamide
CID 67973964
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-4-(furan-3-ylmethyl)benzamide
CID 67974342
US9266832, Cpd083
CID 67974765
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-3-(furan-2-ylmethyl)benzamide
CID 86699433
(E)-1-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 149430327
5-(4-Tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole
CID 164611681
2-[2-(1-Benzhydryl-5-chloroindol-3-yl)ethoxy]benzoic acid
CID 172452627
3-(1-Benzofuran-5-ylmethyl)-4-fluoro-1-methylindole
CID 59651591
3-(5-Chloro-1-piperidin-4-ylindol-3-yl)-4-(6-fluoro-1-benzofuran-7-yl)pyrrole-2,5-dione
CID 69372814

Frequently Asked Questions

What is the IUPAC name of butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol?
The IUPAC name of butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol (CID 142965975) is butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol.
What is the SMILES notation for butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol?
The canonical SMILES for butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol is CO.Cc1cn(Cc2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc(Cl)cc12.O=CCCC=O.
What is the InChIKey of butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol?
The InChIKey is GIEUBNFSSRAKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO.C4H6O2.CH4O/c1-18-16-30(26-14-13-21(29)15-25(18)26)17-19-9-11-20(12-10-19)22-6-4-7-24-23-5-2-3-8-27(23)31-28(22)24;5-3-1-2-4-6;1-2/h2-16H,17H2,1H3;3-4H,1-2H2;2H,1H3.
What are the key properties of butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol?
butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol has a molecular weight of 540.06 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol is sourced from PubChem (CID 142965975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).