benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane

C78H99ClIN3O7 — CID 159287050

IUPACbenzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(I)cc1.O=C(Cl)c1ccccc1.O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)cc1.O=C(c1ccccc1)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H15NO3.C15H11NO.C9H9IO2.C8H7N.C7H5ClO.8C2H6.CH4/c24-21(15-6-2-1-3-7-15)19-14-23(20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)22(25)26;17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-4-8-7(3-1)5-6-9-8;8-7(9)6-4-2-1-3-5-6;8*1-2;/h1-14H,(H,25,26);1-10,16H;3-6H,2H2,1H3;1-6,9H;1-5H;8*1-2H3;1H4
InChIKeyKZQIPHTUDCLDKN-UHFFFAOYSA-N
MW1353.02 g/mol
LogP23.51
Rot. Bonds9

About benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane

benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane (PubChem CID 159287050) has the molecular formula C78H99ClIN3O7 and a molecular weight of 1353.02 g/mol. Its IUPAC name is benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane.

Molecular Properties

Compound Namebenzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane
PubChem CID159287050
Molecular FormulaC78H99ClIN3O7
Molecular Weight1353.02 g/mol
Exact Mass1351.62
IUPAC Namebenzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(I)cc1.O=C(Cl)c1ccccc1.O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)cc1.O=C(c1ccccc1)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H15NO3.C15H11NO.C9H9IO2.C8H7N.C7H5ClO.8C2H6.CH4/c24-21(15-6-2-1-3-7-15)19-14-23(20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)22(25)26;17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-4-8-7(3-1)5-6-9-8;8-7(9)6-4-2-1-3-5-6;8*1-2;/h1-14H,(H,25,26);1-10,16H;3-6H,2H2,1H3;1-6,9H;1-5H;8*1-2H3;1H4
InChIKeyKZQIPHTUDCLDKN-UHFFFAOYSA-N
XLogP23.51
TPSA151.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.02
LogP ≤ 523.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane 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-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate
CID 154719923
3-[1-(6-methyl-9H-carbazol-3-yl)-3-oxo-2-benzofuran-1-yl]-1H-indole-7-carboxylic acid
CID 21563734
5-carboxy-3-(1-methylpiperidin-4-yl)-1H-indole 5-ethoxycarbonyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-4-yl)-1H-indole
CID 21842736
3-[4-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67713416
3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
CID 67713583
1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate
CID 69470881
2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate
CID 69470882
CID 69503532
CID 69503532
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
CID 90722680
3-[[3-(2-Aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate
CID 90895845
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
CID 91178410

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane?
The IUPAC name of benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane (CID 159287050) is benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane.
What is the SMILES notation for benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane?
The canonical SMILES for benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane is C.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(I)cc1.O=C(Cl)c1ccccc1.O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)cc1.O=C(c1ccccc1)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane?
The InChIKey is KZQIPHTUDCLDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3.C15H11NO.C9H9IO2.C8H7N.C7H5ClO.8C2H6.CH4/c24-21(15-6-2-1-3-7-15)19-14-23(20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)22(25)26;17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-4-8-7(3-1)5-6-9-8;8-7(9)6-4-2-1-3-5-6;8*1-2;/h1-14H,(H,25,26);1-10,16H;3-6H,2H2,1H3;1-6,9H;1-5H;8*1-2H3;1H4.
What are the key properties of benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane?
benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane has a molecular weight of 1353.02 g/mol, XLogP of 23.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-iodobenzoate;1H-indole;1H-indol-3-yl(phenyl)methanone;methane is sourced from PubChem (CID 159287050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).