ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate

C42H42Br2N4O6 — CID 3390496

IUPACethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(Cc3c(C(=O)OCC)c4cc(OC)c(Br)cc4n3-c3ccccc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C42H42Br2N4O6/c1-5-53-41(49)39-29-21-37(51-3)31(43)23-33(29)47(27-13-9-7-10-14-27)35(39)25-45-17-19-46(20-18-45)26-36-40(42(50)54-6-2)30-22-38(52-4)32(44)24-34(30)48(36)28-15-11-8-12-16-28/h7-16,21-24H,5-6,17-20,25-26H2,1-4H3
InChIKeyKRKWIQYWZWZZAD-UHFFFAOYSA-N
MW858.63 g/mol
LogP8.79
Rot. Bonds12

About ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate

ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate (PubChem CID 3390496) has the molecular formula C42H42Br2N4O6 and a molecular weight of 858.63 g/mol. Its IUPAC name is ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate
PubChem CID3390496
Molecular FormulaC42H42Br2N4O6
Molecular Weight858.63 g/mol
Exact Mass856.15
IUPAC Nameethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(Cc3c(C(=O)OCC)c4cc(OC)c(Br)cc4n3-c3ccccc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChIInChI=1S/C42H42Br2N4O6/c1-5-53-41(49)39-29-21-37(51-3)31(43)23-33(29)47(27-13-9-7-10-14-27)35(39)25-45-17-19-46(20-18-45)26-36-40(42(50)54-6-2)30-22-38(52-4)32(44)24-34(30)48(36)28-15-11-8-12-16-28/h7-16,21-24H,5-6,17-20,25-26H2,1-4H3
InChIKeyKRKWIQYWZWZZAD-UHFFFAOYSA-N
XLogP8.79
TPSA87.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.63
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate (CID 3390496) is ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate is CCOC(=O)c1c(CN2CCN(Cc3c(C(=O)OCC)c4cc(OC)c(Br)cc4n3-c3ccccc3)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate?
The InChIKey is KRKWIQYWZWZZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Br2N4O6/c1-5-53-41(49)39-29-21-37(51-3)31(43)23-33(29)47(27-13-9-7-10-14-27)35(39)25-45-17-19-46(20-18-45)26-36-40(42(50)54-6-2)30-22-38(52-4)32(44)24-34(30)48(36)28-15-11-8-12-16-28/h7-16,21-24H,5-6,17-20,25-26H2,1-4H3.
What are the key properties of ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate?
ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate has a molecular weight of 858.63 g/mol, XLogP of 8.79, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[[4-[(6-bromo-3-ethoxycarbonyl-5-methoxy-1-phenylindol-2-yl)methyl]piperazin-1-yl]methyl]-5-methoxy-1-phenylindole-3-carboxylate is sourced from PubChem (CID 3390496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).