bis((E)-but-2-enedioic acid);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

C54H54Cl2N4O16 — CID 6449380

IUPACbis((E)-but-2-enedioic acid);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
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.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C46H46Cl2N4O8.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h5-16,25-26H,17-24,27-28H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOQUNEBYNWSJRPQ-LVEZLNDCSA-N
MW1085.94 g/mol
LogP6.83
Rot. Bonds18

About bis((E)-but-2-enedioic acid);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

bis((E)-but-2-enedioic acid);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 6449380) has the molecular formula C54H54Cl2N4O16 and a molecular weight of 1085.94 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);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 Namebis((E)-but-2-enedioic acid);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 CID6449380
Molecular FormulaC54H54Cl2N4O16
Molecular Weight1085.94 g/mol
Exact Mass1084.29
IUPAC Namebis((E)-but-2-enedioic acid);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
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.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C46H46Cl2N4O8.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h5-16,25-26H,17-24,27-28H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOQUNEBYNWSJRPQ-LVEZLNDCSA-N
XLogP6.83
TPSA270.74 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.94
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((E)-but-2-enedioic acid);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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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);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 bis((E)-but-2-enedioic acid);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 6449380) is bis((E)-but-2-enedioic acid);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 bis((E)-but-2-enedioic acid);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 bis((E)-but-2-enedioic acid);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.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);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 OQUNEBYNWSJRPQ-LVEZLNDCSA-N. The full InChI is InChI=1S/C46H46Cl2N4O8.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h5-16,25-26H,17-24,27-28H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);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?
bis((E)-but-2-enedioic acid);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 1085.94 g/mol, XLogP of 6.83, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);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 6449380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).