methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol

C70H79BrN8O13 — CID 158102471

IUPACmethyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)COCCN4CCN(CCO)CC4)cc3)c3ccccc3)c2cc1C.COC(=O)c1cc2c(cc1C)c(/C(=N/c1ccc(C(=O)COCCBr)cc1)c1ccccc1)c(O)n2C(C)=O.OCCN1CCNCC1
InChIInChI=1S/C34H38N4O6.C30H27BrN2O6.C6H14N2O/c1-23-20-28-29(21-27(23)34(42)43-2)36-33(41)31(28)32(25-6-4-3-5-7-25)35-26-10-8-24(9-11-26)30(40)22-44-19-17-38-14-12-37(13-15-38)16-18-39;1-18-15-24-25(16-23(18)30(37)38-3)33(19(2)34)29(36)27(24)28(21-7-5-4-6-8-21)32-22-11-9-20(10-12-22)26(35)17-39-14-13-31;9-6-5-8-3-1-7-2-4-8/h3-11,20-21,36,39,41H,12-19,22H2,1-2H3;4-12,15-16,36H,13-14,17H2,1-3H3;7,9H,1-6H2/b35-32+;32-28+;
InChIKeyQKJYCYUXLWERCI-LHLHDBQXSA-N
MW1320.35 g/mol
LogP8.70
Rot. Bonds23

About methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol

methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol (PubChem CID 158102471) has the molecular formula C70H79BrN8O13 and a molecular weight of 1320.35 g/mol. Its IUPAC name is methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol.

Molecular Properties

Compound Namemethyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol
PubChem CID158102471
Molecular FormulaC70H79BrN8O13
Molecular Weight1320.35 g/mol
Exact Mass1318.49
IUPAC Namemethyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)COCCN4CCN(CCO)CC4)cc3)c3ccccc3)c2cc1C.COC(=O)c1cc2c(cc1C)c(/C(=N/c1ccc(C(=O)COCCBr)cc1)c1ccccc1)c(O)n2C(C)=O.OCCN1CCNCC1
InChIInChI=1S/C34H38N4O6.C30H27BrN2O6.C6H14N2O/c1-23-20-28-29(21-27(23)34(42)43-2)36-33(41)31(28)32(25-6-4-3-5-7-25)35-26-10-8-24(9-11-26)30(40)22-44-19-17-38-14-12-37(13-15-38)16-18-39;1-18-15-24-25(16-23(18)30(37)38-3)33(19(2)34)29(36)27(24)28(21-7-5-4-6-8-21)32-22-11-9-20(10-12-22)26(35)17-39-14-13-31;9-6-5-8-3-1-7-2-4-8/h3-11,20-21,36,39,41H,12-19,22H2,1-2H3;4-12,15-16,36H,13-14,17H2,1-3H3;7,9H,1-6H2/b35-32+;32-28+;
InChIKeyQKJYCYUXLWERCI-LHLHDBQXSA-N
XLogP8.70
TPSA270.38 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001320.35
LogP ≤ 58.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol?
The IUPAC name of methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol (CID 158102471) is methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol.
What is the SMILES notation for methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol?
The canonical SMILES for methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)COCCN4CCN(CCO)CC4)cc3)c3ccccc3)c2cc1C.COC(=O)c1cc2c(cc1C)c(/C(=N/c1ccc(C(=O)COCCBr)cc1)c1ccccc1)c(O)n2C(C)=O.OCCN1CCNCC1.
What is the InChIKey of methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol?
The InChIKey is QKJYCYUXLWERCI-LHLHDBQXSA-N. The full InChI is InChI=1S/C34H38N4O6.C30H27BrN2O6.C6H14N2O/c1-23-20-28-29(21-27(23)34(42)43-2)36-33(41)31(28)32(25-6-4-3-5-7-25)35-26-10-8-24(9-11-26)30(40)22-44-19-17-38-14-12-37(13-15-38)16-18-39;1-18-15-24-25(16-23(18)30(37)38-3)33(19(2)34)29(36)27(24)28(21-7-5-4-6-8-21)32-22-11-9-20(10-12-22)26(35)17-39-14-13-31;9-6-5-8-3-1-7-2-4-8/h3-11,20-21,36,39,41H,12-19,22H2,1-2H3;4-12,15-16,36H,13-14,17H2,1-3H3;7,9H,1-6H2/b35-32+;32-28+;.
What are the key properties of methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol?
methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol has a molecular weight of 1320.35 g/mol, XLogP of 8.70, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-[N-[4-[2-(2-bromoethoxy)acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methylindole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate;2-piperazin-1-ylethanol is sourced from PubChem (CID 158102471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).