bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium

C46H46Cl2N4O12 — CID 139048325

IUPACbis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/2C21H18ClNO6.C4H10N2/c2*1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13;1-2-6-4-3-5-1/h2*3-9H,10-11H2,1-2H3,(H,24,25);5-6H,1-4H2
InChIKeyRXCZQUWRRUTBGK-UHFFFAOYSA-N
MW917.80 g/mol
LogP1.40
Rot. Bonds12

About bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium

bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium (PubChem CID 139048325) has the molecular formula C46H46Cl2N4O12 and a molecular weight of 917.80 g/mol. Its IUPAC name is bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium.

Molecular Properties

Compound Namebis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium
PubChem CID139048325
Molecular FormulaC46H46Cl2N4O12
Molecular Weight917.80 g/mol
Exact Mass916.25
IUPAC Namebis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/2C21H18ClNO6.C4H10N2/c2*1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13;1-2-6-4-3-5-1/h2*3-9H,10-11H2,1-2H3,(H,24,25);5-6H,1-4H2
InChIKeyRXCZQUWRRUTBGK-UHFFFAOYSA-N
XLogP1.40
TPSA228.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.80
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium?
The IUPAC name of bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium (CID 139048325) is bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium.
What is the SMILES notation for bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium?
The canonical SMILES for bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium is C1C[NH2+]CC[NH2+]1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium?
The InChIKey is RXCZQUWRRUTBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18ClNO6.C4H10N2/c2*1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13;1-2-6-4-3-5-1/h2*3-9H,10-11H2,1-2H3,(H,24,25);5-6H,1-4H2.
What are the key properties of bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium?
bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium has a molecular weight of 917.80 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);piperazine-1,4-diium is sourced from PubChem (CID 139048325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).