benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane

C80H104IN3O9 — CID 160766128

IUPACbenzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2ccc3ccccc32)cc1.CCOC(=O)c1ccc(I)cc1.O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)cc1.O=C(O)c1ccccc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H15NO3.C17H15NO2.C9H9IO2.C8H7N.C7H6O2.8C2H6.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;1-2-20-17(19)14-7-9-15(10-8-14)18-12-11-13-5-3-4-6-16(13)18;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);3-12H,2H2,1H3;3-6H,2H2,1H3;1-6,9H;1-5H,(H,8,9);8*1-2H3;1H4
InChIKeyRYRZQKQZFJZLGF-UHFFFAOYSA-N
MW1378.63 g/mol
LogP23.23
Rot. Bonds10

About benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane

benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane (PubChem CID 160766128) has the molecular formula C80H104IN3O9 and a molecular weight of 1378.63 g/mol. Its IUPAC name is benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane.

Molecular Properties

Compound Namebenzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane
PubChem CID160766128
Molecular FormulaC80H104IN3O9
Molecular Weight1378.63 g/mol
Exact Mass1377.68
IUPAC Namebenzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2ccc3ccccc32)cc1.CCOC(=O)c1ccc(I)cc1.O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)cc1.O=C(O)c1ccccc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H15NO3.C17H15NO2.C9H9IO2.C8H7N.C7H6O2.8C2H6.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;1-2-20-17(19)14-7-9-15(10-8-14)18-12-11-13-5-3-4-6-16(13)18;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);3-12H,2H2,1H3;3-6H,2H2,1H3;1-6,9H;1-5H,(H,8,9);8*1-2H3;1H4
InChIKeyRYRZQKQZFJZLGF-UHFFFAOYSA-N
XLogP23.23
TPSA169.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.63
LogP ≤ 523.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2-fluorobenzoyl)indol-1-yl]benzoate
CID 118142028
ethyl 3-bromobenzoate;ethyl 3-indol-1-ylbenzoate;ethyl 3-(3-indol-1-ylphenyl)-3-oxopropanoate;1H-indole;methane
CID 159496021
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
ethyl 6-benzoyl-1H-indole-4-carboxylate
CID 135007756
[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate
CID 137469275
[4-(3-ethanimidoylindol-1-yl)phenyl]-phenylmethanone
CID 144937847
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
CID 177381266
ethyl 3-benzoyl-1-ethylindole-5-carboxylate
CID 170857423
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane?
The IUPAC name of benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane (CID 160766128) is benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane.
What is the SMILES notation for benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane?
The canonical SMILES for benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane is C.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2ccc3ccccc32)cc1.CCOC(=O)c1ccc(I)cc1.O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)cc1.O=C(O)c1ccccc1.c1ccc2[nH]ccc2c1.
What is the InChIKey of benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane?
The InChIKey is RYRZQKQZFJZLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3.C17H15NO2.C9H9IO2.C8H7N.C7H6O2.8C2H6.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;1-2-20-17(19)14-7-9-15(10-8-14)18-12-11-13-5-3-4-6-16(13)18;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);3-12H,2H2,1H3;3-6H,2H2,1H3;1-6,9H;1-5H,(H,8,9);8*1-2H3;1H4.
What are the key properties of benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane?
benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane has a molecular weight of 1378.63 g/mol, XLogP of 23.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-(3-benzoylindol-1-yl)benzoic acid;ethane;ethyl 4-indol-1-ylbenzoate;ethyl 4-iodobenzoate;1H-indole;methane is sourced from PubChem (CID 160766128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).