2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C46H46Cl2N4O8 — CID 3077870

IUPAC2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCN1CCN(CCOC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)CC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C46H46Cl2N4O8/c1-29-37(39-25-35(57-3)13-15-41(39)51(29)45(55)31-5-9-33(47)10-6-31)27-43(53)59-23-21-49-17-19-50(20-18-49)22-24-60-44(54)28-38-30(2)52(42-16-14-36(58-4)26-40(38)42)46(56)32-7-11-34(48)12-8-32/h5-16,25-26H,17-24,27-28H2,1-4H3
InChIKeyASFWKQNOTGDUOB-UHFFFAOYSA-N
MW853.80 g/mol
LogP7.40
Rot. Bonds14

About 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 3077870) has the molecular formula C46H46Cl2N4O8 and a molecular weight of 853.80 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID3077870
Molecular FormulaC46H46Cl2N4O8
Molecular Weight853.80 g/mol
Exact Mass852.27
IUPAC Name2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCN1CCN(CCOC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)CC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C46H46Cl2N4O8/c1-29-37(39-25-35(57-3)13-15-41(39)51(29)45(55)31-5-9-33(47)10-6-31)27-43(53)59-23-21-49-17-19-50(20-18-49)22-24-60-44(54)28-38-30(2)52(42-16-14-36(58-4)26-40(38)42)46(56)32-7-11-34(48)12-8-32/h5-16,25-26H,17-24,27-28H2,1-4H3
InChIKeyASFWKQNOTGDUOB-UHFFFAOYSA-N
XLogP7.40
TPSA121.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.80
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate with MolForge

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Related Compounds

Indomethacin
CID 3715
Acemetacin
CID 1981
Proglumetacin
CID 4921
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
1-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole hydrochloride
CID 9911463
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
LM-4108
CID 4292
Indomethacin farnesil
CID 5282183
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
Indomethacin analog 1
CID 11394647
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
CID 16741227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 3077870) is 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCCN1CCN(CCOC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)CC1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is ASFWKQNOTGDUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46Cl2N4O8/c1-29-37(39-25-35(57-3)13-15-41(39)51(29)45(55)31-5-9-33(47)10-6-31)27-43(53)59-23-21-49-17-19-50(20-18-49)22-24-60-44(54)28-38-30(2)52(42-16-14-36(58-4)26-40(38)42)46(56)32-7-11-34(48)12-8-32/h5-16,25-26H,17-24,27-28H2,1-4H3.
What are the key properties of 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 853.80 g/mol, XLogP of 7.40, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 3077870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).