4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one

C30H30ClNO6 — CID 69135301

IUPAC4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one
SMILESCOc1ccc2c(c1)c(CC(=O)C1=C(O)C(CC3CCCCC3)OC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClNO6/c1-17-22(16-25(33)27-28(34)26(38-30(27)36)14-18-6-4-3-5-7-18)23-15-21(37-2)12-13-24(23)32(17)29(35)19-8-10-20(31)11-9-19/h8-13,15,18,26,34H,3-7,14,16H2,1-2H3
InChIKeyFRRKQOSUGZNJBH-UHFFFAOYSA-N
MW536.02 g/mol
LogP6.12
Rot. Bonds7

About 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one

4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one (PubChem CID 69135301) has the molecular formula C30H30ClNO6 and a molecular weight of 536.02 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one
PubChem CID69135301
Molecular FormulaC30H30ClNO6
Molecular Weight536.02 g/mol
Exact Mass535.18
IUPAC Name4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one
SMILESCOc1ccc2c(c1)c(CC(=O)C1=C(O)C(CC3CCCCC3)OC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClNO6/c1-17-22(16-25(33)27-28(34)26(38-30(27)36)14-18-6-4-3-5-7-18)23-15-21(37-2)12-13-24(23)32(17)29(35)19-8-10-20(31)11-9-19/h8-13,15,18,26,34H,3-7,14,16H2,1-2H3
InChIKeyFRRKQOSUGZNJBH-UHFFFAOYSA-N
XLogP6.12
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclopentylacetamide
CID 1265009
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclohexyl-N-(cyclohexylcarbamoyl)acetamide;ethane
CID 142077225
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate
CID 171342260
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2569721
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-(oxolan-2-yl)acetic acid
CID 57155755
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 17482058

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one?
The IUPAC name of 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one (CID 69135301) is 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one is COc1ccc2c(c1)c(CC(=O)C1=C(O)C(CC3CCCCC3)OC1=O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one?
The InChIKey is FRRKQOSUGZNJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO6/c1-17-22(16-25(33)27-28(34)26(38-30(27)36)14-18-6-4-3-5-7-18)23-15-21(37-2)12-13-24(23)32(17)29(35)19-8-10-20(31)11-9-19/h8-13,15,18,26,34H,3-7,14,16H2,1-2H3.
What are the key properties of 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one?
4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one has a molecular weight of 536.02 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2-(cyclohexylmethyl)-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 69135301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).