1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one

C66H52Cl3N3O7 — CID 91319421

IUPAC1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCC(=O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.COc1ccccc1C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.O=C(C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1ccccc1O
InChIInChI=1S/C25H20ClNO3.C24H18ClNO3.C17H14ClNO/c1-30-25-10-6-5-9-19(25)23(28)14-24(29)21-16-27(15-17-7-3-2-4-8-17)22-12-11-18(26)13-20(21)22;25-17-10-11-21-19(12-17)20(15-26(21)14-16-6-2-1-3-7-16)24(29)13-23(28)18-8-4-5-9-22(18)27;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18)9-15(16)17/h2-14,16,29H,15H2,1H3;1-13,15,27,29H,14H2;2-9,11H,10H2,1H3
InChIKeyPPSNIZWXPQNFBH-UHFFFAOYSA-N
MW1105.52 g/mol
LogP16.51
Rot. Bonds14

About 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one

1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 91319421) has the molecular formula C66H52Cl3N3O7 and a molecular weight of 1105.52 g/mol. Its IUPAC name is 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID91319421
Molecular FormulaC66H52Cl3N3O7
Molecular Weight1105.52 g/mol
Exact Mass1103.29
IUPAC Name1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCC(=O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.COc1ccccc1C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.O=C(C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1ccccc1O
InChIInChI=1S/C25H20ClNO3.C24H18ClNO3.C17H14ClNO/c1-30-25-10-6-5-9-19(25)23(28)14-24(29)21-16-27(15-17-7-3-2-4-8-17)22-12-11-18(26)13-20(21)22;25-17-10-11-21-19(12-17)20(15-26(21)14-16-6-2-1-3-7-16)24(29)13-23(28)18-8-4-5-9-22(18)27;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18)9-15(16)17/h2-14,16,29H,15H2,1H3;1-13,15,27,29H,14H2;2-9,11H,10H2,1H3
InChIKeyPPSNIZWXPQNFBH-UHFFFAOYSA-N
XLogP16.51
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.52
LogP ≤ 516.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-[4-(4-Chlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]indol-3-yl]ethanone;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 159658562
5-Chloro-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
CID 160186560
4-[5-Chloro-1-(6-dibenzofuran-4-yl-pyridin-3-ylmethyl)-1H-indol-3-yl]-4-oxo-butyric acid
CID 11283587
Methyl 4-[5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]indol-3-yl]-4-oxobutanoate
CID 11295384
4-[5-Chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]indol-3-yl]-4-oxobutanoic acid
CID 11329646
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
CID 23552897
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 59977464
[5-Chloro-2-[2-(2-methylprop-1-enyl)pyrrol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(2-methylpropyl)pyrrol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone
CID 68919401
methyl-4-[5-chloro-1-(6-dibenzofuran-4-yl-pyridin-3-ylmethyl)-1H-indol-3-yl]-4-oxo-butyrate
CID 69299386
4-[5-Chloro-1-[(6-dibenzofuran-4-yl-3-pyridinyl)methyl]indol-3-yl]-2-methyl-4-oxobutanoic acid
CID 69299388
Ethane;methyl 4-[5-chloro-1-[[4-(2-phenoxyphenyl)phenyl]methyl]indol-3-yl]-4-oxobutanoate
CID 142965968
Butanedial;5-chloro-1-[(4-dibenzofuran-4-ylphenyl)methyl]-3-methylindole;methanol
CID 142965975

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one (CID 91319421) is 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one is CC(=O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.COc1ccccc1C(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.O=C(C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12)c1ccccc1O.
What is the InChIKey of 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PPSNIZWXPQNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3.C24H18ClNO3.C17H14ClNO/c1-30-25-10-6-5-9-19(25)23(28)14-24(29)21-16-27(15-17-7-3-2-4-8-17)22-12-11-18(26)13-20(21)22;25-17-10-11-21-19(12-17)20(15-26(21)14-16-6-2-1-3-7-16)24(29)13-23(28)18-8-4-5-9-22(18)27;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18)9-15(16)17/h2-14,16,29H,15H2,1H3;1-13,15,27,29H,14H2;2-9,11H,10H2,1H3.
What are the key properties of 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 1105.52 g/mol, XLogP of 16.51, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-chloroindol-3-yl)ethanone;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one;3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 91319421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).