hydroxymethyl-[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]oxy-oxophosphanium

C37H49N5O10P+ — CID 68840985

IUPAChydroxymethyl-[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]oxy-oxophosphanium
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O[P+](=O)CO)cc24)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H49N5O10P/c1-35(2,3)49-32(44)40-16-14-39(15-17-40)18-19-48-25-10-12-28-24(20-25)21-30(41(28)33(45)50-36(4,5)6)31-27-22-26(52-53(47)23-43)11-13-29(27)42(38-31)34(46)51-37(7,8)9/h10-13,20-22,43H,14-19,23H2,1-9H3/q+1
InChIKeyIPNJVIFRBBYWLA-UHFFFAOYSA-N
MW754.80 g/mol
LogP7.23
Rot. Bonds8

About hydroxymethyl-[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]oxy-oxophosphanium

hydroxymethyl-[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]oxy-oxophosphanium (PubChem CID 68840985) has the molecular formula C37H49N5O10P+ and a molecular weight of 754.80 g/mol. Its IUPAC name is hydroxymethyl-[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]oxy-oxophosphanium.

Molecular Properties

Compound Namehydroxymethyl-[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]oxy-oxophosphanium
PubChem CID68840985
Molecular FormulaC37H49N5O10P+
Molecular Weight754.80 g/mol
Exact Mass754.32
IUPAC Namehydroxymethyl-[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]oxy-oxophosphanium
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O[P+](=O)CO)cc24)n3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H49N5O10P/c1-35(2,3)49-32(44)40-16-14-39(15-17-40)18-19-48-25-10-12-28-24(20-25)21-30(41(28)33(45)50-36(4,5)6)31-27-22-26(52-53(47)23-43)11-13-29(27)42(38-31)34(46)51-37(7,8)9/h10-13,20-22,43H,14-19,23H2,1-9H3/q+1
InChIKeyIPNJVIFRBBYWLA-UHFFFAOYSA-N
XLogP7.23
TPSA163.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.80
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-[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]oxy-oxophosphanium?
The IUPAC name of hydroxymethyl-[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]oxy-oxophosphanium (CID 68840985) is hydroxymethyl-[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]oxy-oxophosphanium.
What is the SMILES notation for hydroxymethyl-[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]oxy-oxophosphanium?
The canonical SMILES for hydroxymethyl-[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]oxy-oxophosphanium is CC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O[P+](=O)CO)cc24)n3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of hydroxymethyl-[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]oxy-oxophosphanium?
The InChIKey is IPNJVIFRBBYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O10P/c1-35(2,3)49-32(44)40-16-14-39(15-17-40)18-19-48-25-10-12-28-24(20-25)21-30(41(28)33(45)50-36(4,5)6)31-27-22-26(52-53(47)23-43)11-13-29(27)42(38-31)34(46)51-37(7,8)9/h10-13,20-22,43H,14-19,23H2,1-9H3/q+1.
What are the key properties of hydroxymethyl-[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]oxy-oxophosphanium?
hydroxymethyl-[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]oxy-oxophosphanium has a molecular weight of 754.80 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-[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]oxy-oxophosphanium is sourced from PubChem (CID 68840985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).