cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate

C33H40ClN3O6 — CID 123131664

IUPACcyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)OC1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O6/c1-22-27(28-20-26(42-2)14-15-29(28)37(22)33(41)23-10-12-24(34)13-11-23)21-31(39)36-19-7-6-18-35-30(38)16-17-32(40)43-25-8-4-3-5-9-25/h10-15,20,25H,3-9,16-19,21H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyQPMWEMKOGLMYSL-UHFFFAOYSA-N
MW610.15 g/mol
LogP5.51
Rot. Bonds13

About cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate

cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate (PubChem CID 123131664) has the molecular formula C33H40ClN3O6 and a molecular weight of 610.15 g/mol. Its IUPAC name is cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate.

Molecular Properties

Compound Namecyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate
PubChem CID123131664
Molecular FormulaC33H40ClN3O6
Molecular Weight610.15 g/mol
Exact Mass609.26
IUPAC Namecyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)OC1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O6/c1-22-27(28-20-26(42-2)14-15-29(28)37(22)33(41)23-10-12-24(34)13-11-23)21-31(39)36-19-7-6-18-35-30(38)16-17-32(40)43-25-8-4-3-5-9-25/h10-15,20,25H,3-9,16-19,21H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyQPMWEMKOGLMYSL-UHFFFAOYSA-N
XLogP5.51
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate with MolForge

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Related Compounds

Indomethacin
CID 3715
Acemetacin
CID 1981
Proglumetacin
CID 4921
Oxametacin
CID 33675
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
LM-4108
CID 4292
Indomethacin farnesil
CID 5282183
Glucametacin
CID 3033980
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate?
The IUPAC name of cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate (CID 123131664) is cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate.
What is the SMILES notation for cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate?
The canonical SMILES for cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)OC1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate?
The InChIKey is QPMWEMKOGLMYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O6/c1-22-27(28-20-26(42-2)14-15-29(28)37(22)33(41)23-10-12-24(34)13-11-23)21-31(39)36-19-7-6-18-35-30(38)16-17-32(40)43-25-8-4-3-5-9-25/h10-15,20,25H,3-9,16-19,21H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate?
cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate has a molecular weight of 610.15 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate is sourced from PubChem (CID 123131664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).