[3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid

C45H54N8O8P2 — CID 143063523

IUPAC[3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid
SMILESCCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)OCCCN(CC)CCOc5ccc6[nH]c(-c7n[nH]c8ccc(OP(C)(=O)O)cc78)cc6c5)cc34)cc2c1
InChIInChI=1S/C45H54N8O8P2/c1-6-52(7-2)19-22-57-32-10-14-38-30(24-32)27-43(47-38)45-37-29-35(13-17-41(37)49-51-45)61-63(5,56)59-21-9-18-53(8-3)20-23-58-33-11-15-39-31(25-33)26-42(46-39)44-36-28-34(60-62(4,54)55)12-16-40(36)48-50-44/h10-17,24-29,46-47H,6-9,18-23H2,1-5H3,(H,48,50)(H,49,51)(H,54,55)
InChIKeyCGCNTSAJSZVVFM-UHFFFAOYSA-N
MW896.92 g/mol
LogP9.66
Rot. Bonds22

About [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid

[3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid (PubChem CID 143063523) has the molecular formula C45H54N8O8P2 and a molecular weight of 896.92 g/mol. Its IUPAC name is [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid
PubChem CID143063523
Molecular FormulaC45H54N8O8P2
Molecular Weight896.92 g/mol
Exact Mass896.35
IUPAC Name[3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid
SMILESCCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)OCCCN(CC)CCOc5ccc6[nH]c(-c7n[nH]c8ccc(OP(C)(=O)O)cc78)cc6c5)cc34)cc2c1
InChIInChI=1S/C45H54N8O8P2/c1-6-52(7-2)19-22-57-32-10-14-38-30(24-32)27-43(47-38)45-37-29-35(13-17-41(37)49-51-45)61-63(5,56)59-21-9-18-53(8-3)20-23-58-33-11-15-39-31(25-33)26-42(46-39)44-36-28-34(60-62(4,54)55)12-16-40(36)48-50-44/h10-17,24-29,46-47H,6-9,18-23H2,1-5H3,(H,48,50)(H,49,51)(H,54,55)
InChIKeyCGCNTSAJSZVVFM-UHFFFAOYSA-N
XLogP9.66
TPSA195.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.92
LogP ≤ 59.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid with MolForge

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Related Compounds

3-(1H-indol-2-yl)-5-[methoxy-[2-(trifluoromethoxy)phenyl]phosphoryl]oxy-1H-indazole
CID 136055993
5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;2,2,2-trifluoroacetic acid
CID 136397008
1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine
CID 137087010
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole
CID 137088655
[3-(1H-indol-2-yl)-1H-indazol-5-yl]oxy-[2-(trifluoromethoxy)phenyl]phosphinic acid
CID 141116637
tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid
CID 160916054
Methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]indol-2-yl]indazol-5-yl]oxyphosphinic acid
CID 57562423
4-[2-[1-methyl-2-(5-phenylmethoxy-1H-indazol-3-yl)indol-5-yl]oxyethyl]morpholine
CID 57562485
3-[1-tert-butoxycarbonyl-5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]-5-(methylphenylphosphinoyloxy)indazole-1-carboxylic acid tert-butyl ester
CID 68843358
(2-Methylphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazol-5-yl]oxy-oxophosphanium
CID 68843362
tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate
CID 71010882
5-[methoxy(methyl)phosphoryl]oxy-3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-dihydro-1H-indol-2-yl]-2H-indazole
CID 89204430

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid?
The IUPAC name of [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid (CID 143063523) is [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid?
The canonical SMILES for [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid is CCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)OCCCN(CC)CCOc5ccc6[nH]c(-c7n[nH]c8ccc(OP(C)(=O)O)cc78)cc6c5)cc34)cc2c1.
What is the InChIKey of [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid?
The InChIKey is CGCNTSAJSZVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N8O8P2/c1-6-52(7-2)19-22-57-32-10-14-38-30(24-32)27-43(47-38)45-37-29-35(13-17-41(37)49-51-45)61-63(5,56)59-21-9-18-53(8-3)20-23-58-33-11-15-39-31(25-33)26-42(46-39)44-36-28-34(60-62(4,54)55)12-16-40(36)48-50-44/h10-17,24-29,46-47H,6-9,18-23H2,1-5H3,(H,48,50)(H,49,51)(H,54,55).
What are the key properties of [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid?
[3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid has a molecular weight of 896.92 g/mol, XLogP of 9.66, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 143063523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).