2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one

C39H39Cl2N3O6 — CID 159001004

IUPAC2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one
SMILESC.CC1=CCC(=O)O1.Cc1ccc(N(N)C(=O)c2ccc(Cl)cc2)cc1.Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3.C14H13ClN2O.C5H6O2.CH4/c1-11-3-8-17-16(9-11)15(10-18(22)23)12(2)21(17)19(24)13-4-6-14(20)7-5-13;1-10-2-8-13(9-3-10)17(16)14(18)11-4-6-12(15)7-5-11;1-4-2-3-5(6)7-4;/h3-9H,10H2,1-2H3,(H,22,23);2-9H,16H2,1H3;2H,3H2,1H3;1H4
InChIKeyJRIIIUBGSHFYIN-UHFFFAOYSA-N
MW716.66 g/mol
LogP8.87
Rot. Bonds5

About 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one

2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one (PubChem CID 159001004) has the molecular formula C39H39Cl2N3O6 and a molecular weight of 716.66 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one
PubChem CID159001004
Molecular FormulaC39H39Cl2N3O6
Molecular Weight716.66 g/mol
Exact Mass715.22
IUPAC Name2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one
SMILESC.CC1=CCC(=O)O1.Cc1ccc(N(N)C(=O)c2ccc(Cl)cc2)cc1.Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3.C14H13ClN2O.C5H6O2.CH4/c1-11-3-8-17-16(9-11)15(10-18(22)23)12(2)21(17)19(24)13-4-6-14(20)7-5-13;1-10-2-8-13(9-3-10)17(16)14(18)11-4-6-12(15)7-5-11;1-4-2-3-5(6)7-4;/h3-9H,10H2,1-2H3,(H,22,23);2-9H,16H2,1H3;2H,3H2,1H3;1H4
InChIKeyJRIIIUBGSHFYIN-UHFFFAOYSA-N
XLogP8.87
TPSA131.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.66
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
CID 21136124
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-1-cyclopentylbutan-1-one
CID 162271446
N-[5-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-4-oxopentyl]cyclopentanecarboxamide
CID 162283280
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid
CID 10601885
2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid
CID 10324815
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-[1-(4-chlorobenzoyl)-5-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-methylindol-3-yl]acetic acid
CID 54581457
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one (CID 159001004) is 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one is C.CC1=CCC(=O)O1.Cc1ccc(N(N)C(=O)c2ccc(Cl)cc2)cc1.Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one?
The InChIKey is JRIIIUBGSHFYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3.C14H13ClN2O.C5H6O2.CH4/c1-11-3-8-17-16(9-11)15(10-18(22)23)12(2)21(17)19(24)13-4-6-14(20)7-5-13;1-10-2-8-13(9-3-10)17(16)14(18)11-4-6-12(15)7-5-11;1-4-2-3-5(6)7-4;/h3-9H,10H2,1-2H3,(H,22,23);2-9H,16H2,1H3;2H,3H2,1H3;1H4.
What are the key properties of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one?
2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one has a molecular weight of 716.66 g/mol, XLogP of 8.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;4-chloro-N-(4-methylphenyl)benzohydrazide;methane;5-methyl-3H-furan-2-one is sourced from PubChem (CID 159001004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).