ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride

C32H44Cl2N4O8 — CID 70381939

IUPACethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc2c(C(O)CNCCCCCCNCC(O)c3ccc(O)c4[nH]c(C(=O)OCC)cc34)ccc(O)c2[nH]1.Cl.Cl
InChIInChI=1S/C32H42N4O8.2ClH/c1-3-43-31(41)23-15-21-19(9-11-25(37)29(21)35-23)27(39)17-33-13-7-5-6-8-14-34-18-28(40)20-10-12-26(38)30-22(20)16-24(36-30)32(42)44-4-2;;/h9-12,15-16,27-28,33-40H,3-8,13-14,17-18H2,1-2H3;2*1H
InChIKeyXLQWIPFZVUMXJU-UHFFFAOYSA-N
MW683.63 g/mol
LogP4.76
Rot. Bonds17

About ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride

ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride (PubChem CID 70381939) has the molecular formula C32H44Cl2N4O8 and a molecular weight of 683.63 g/mol. Its IUPAC name is ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride
PubChem CID70381939
Molecular FormulaC32H44Cl2N4O8
Molecular Weight683.63 g/mol
Exact Mass682.25
IUPAC Nameethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc2c(C(O)CNCCCCCCNCC(O)c3ccc(O)c4[nH]c(C(=O)OCC)cc34)ccc(O)c2[nH]1.Cl.Cl
InChIInChI=1S/C32H42N4O8.2ClH/c1-3-43-31(41)23-15-21-19(9-11-25(37)29(21)35-23)27(39)17-33-13-7-5-6-8-14-34-18-28(40)20-10-12-26(38)30-22(20)16-24(36-30)32(42)44-4-2;;/h9-12,15-16,27-28,33-40H,3-8,13-14,17-18H2,1-2H3;2*1H
InChIKeyXLQWIPFZVUMXJU-UHFFFAOYSA-N
XLogP4.76
TPSA189.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.63
LogP ≤ 54.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride with MolForge

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Related Compounds

2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
CID 13243470
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
CID 13243459
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
[4-(2-amino-1-hydroxyethyl)-7-hydroxy-1H-indol-2-yl] methyl carbonate;hydrochloride
CID 70482628
[4-[2-(cyclohexylamino)-1-hydroxyethyl]-7-hydroxy-1H-indol-2-yl] ethyl carbonate
CID 70482880
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
ethyl 4-[2-(cyclohexylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
CID 70382007
[4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indol-2-yl] hydrogen carbonate
CID 70481790
5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 67455251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride (CID 70381939) is ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride is CCOC(=O)c1cc2c(C(O)CNCCCCCCNCC(O)c3ccc(O)c4[nH]c(C(=O)OCC)cc34)ccc(O)c2[nH]1.Cl.Cl.
What is the InChIKey of ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride?
The InChIKey is XLQWIPFZVUMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O8.2ClH/c1-3-43-31(41)23-15-21-19(9-11-25(37)29(21)35-23)27(39)17-33-13-7-5-6-8-14-34-18-28(40)20-10-12-26(38)30-22(20)16-24(36-30)32(42)44-4-2;;/h9-12,15-16,27-28,33-40H,3-8,13-14,17-18H2,1-2H3;2*1H.
What are the key properties of ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride?
ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride has a molecular weight of 683.63 g/mol, XLogP of 4.76, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride is sourced from PubChem (CID 70381939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).