[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine

C45H56N8O8P2 — CID 158585206

IUPAC[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)O)cc34)cc2c1.CCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)OC)cc34)cc2c1
InChIInChI=1S/C23H29N4O4P.C22H27N4O4P/c1-5-27(6-2)11-12-30-17-7-9-20-16(13-17)14-22(24-20)23-19-15-18(31-32(4,28)29-3)8-10-21(19)25-26-23;1-4-26(5-2)10-11-29-16-6-8-19-15(12-16)13-21(23-19)22-18-14-17(30-31(3,27)28)7-9-20(18)24-25-22/h7-10,13-15,24H,5-6,11-12H2,1-4H3,(H,25,26);6-9,12-14,23H,4-5,10-11H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyHTSYWYAWIMVMBF-UHFFFAOYSA-N
MW898.94 g/mol
LogP9.91
Rot. Bonds19

About [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine

[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine (PubChem CID 158585206) has the molecular formula C45H56N8O8P2 and a molecular weight of 898.94 g/mol. Its IUPAC name is [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine.

Molecular Properties

Compound Name[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine
PubChem CID158585206
Molecular FormulaC45H56N8O8P2
Molecular Weight898.94 g/mol
Exact Mass898.37
IUPAC Name[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)O)cc34)cc2c1.CCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)OC)cc34)cc2c1
InChIInChI=1S/C23H29N4O4P.C22H27N4O4P/c1-5-27(6-2)11-12-30-17-7-9-20-16(13-17)14-22(24-20)23-19-15-18(31-32(4,28)29-3)8-10-21(19)25-26-23;1-4-26(5-2)10-11-29-16-6-8-19-15(12-16)13-21(23-19)22-18-14-17(30-31(3,27)28)7-9-20(18)24-25-22/h7-10,13-15,24H,5-6,11-12H2,1-4H3,(H,25,26);6-9,12-14,23H,4-5,10-11H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyHTSYWYAWIMVMBF-UHFFFAOYSA-N
XLogP9.91
TPSA195.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.94
LogP ≤ 59.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine 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-(4-tert-butoxycarbonylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-5-(hydroxymethylphosphinoyloxy)indazole-1-carboxylic acid tert-butyl ester
CID 68840985
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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine?
The IUPAC name of [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine (CID 158585206) is [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine.
What is the SMILES notation for [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine?
The canonical SMILES for [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine is CCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)O)cc34)cc2c1.CCN(CC)CCOc1ccc2[nH]c(-c3n[nH]c4ccc(OP(C)(=O)OC)cc34)cc2c1.
What is the InChIKey of [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine?
The InChIKey is HTSYWYAWIMVMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4O4P.C22H27N4O4P/c1-5-27(6-2)11-12-30-17-7-9-20-16(13-17)14-22(24-20)23-19-15-18(31-32(4,28)29-3)8-10-21(19)25-26-23;1-4-26(5-2)10-11-29-16-6-8-19-15(12-16)13-21(23-19)22-18-14-17(30-31(3,27)28)7-9-20(18)24-25-22/h7-10,13-15,24H,5-6,11-12H2,1-4H3,(H,25,26);6-9,12-14,23H,4-5,10-11H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine?
[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine has a molecular weight of 898.94 g/mol, XLogP of 9.91, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine is sourced from PubChem (CID 158585206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).