hydroxymethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium

C37H49N5O10P+ — CID 90687004

IUPAChydroxymethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium
SMILESCC(C)(C)OC(=O)N1CCNC(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O[P+](=O)CO)cc24)n3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H49N5O10P/c1-35(2,3)49-32(44)40-16-15-38-24(21-40)14-17-48-25-10-12-28-23(18-25)19-30(41(28)33(45)50-36(4,5)6)31-27-20-26(52-53(47)22-43)11-13-29(27)42(39-31)34(46)51-37(7,8)9/h10-13,18-20,24,38,43H,14-17,21-22H2,1-9H3/q+1
InChIKeyCOBGMVGYHPKBNM-UHFFFAOYSA-N
MW754.80 g/mol
LogP7.27
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-2-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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium (PubChem CID 90687004) 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-2-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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium
PubChem CID90687004
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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium
SMILESCC(C)(C)OC(=O)N1CCNC(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O[P+](=O)CO)cc24)n3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H49N5O10P/c1-35(2,3)49-32(44)40-16-15-38-24(21-40)14-17-48-25-10-12-28-23(18-25)19-30(41(28)33(45)50-36(4,5)6)31-27-20-26(52-53(47)22-43)11-13-29(27)42(39-31)34(46)51-37(7,8)9/h10-13,18-20,24,38,43H,14-17,21-22H2,1-9H3/q+1
InChIKeyCOBGMVGYHPKBNM-UHFFFAOYSA-N
XLogP7.27
TPSA172.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.80
LogP ≤ 57.27
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl (3R)-3-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-fluoro-1-methylindazol-5-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 176179828
5-benzyloxy-3-(1-tert-butoxycarbonyl-5-hydroxy-1H-indol-2-yl)indazole-1-carboxylic Acid Tert-butyl Ester
CID 57562414
5-benzyloxy-3-[1-tert-butoxycarbonyl-5-(2-chloro-ethoxy)-1H-indol-2-yl]indazole-1-carboxylic acid tert-butyl ester
CID 57562422
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
5-benzyloxy-3-[1-tert-butoxycarbonyl-5-(2-diethylaminoethoxy)-1H-indol-2-yl]indazole-1-carboxylic acid tert-butyl ester
CID 57562424
5-benzyloxy-3-[5-(2-bromoethoxy)-1-tert-butoxycarbonyl-1H-indol-2-yl]indazole-1-carboxylic acid tert-butyl ester
CID 57562451
3-[1-tert-butoxycarbonyl-5-(2-morpholin-4-yl-ethoxy)-1H-indol-2-yl]-5-hydroxyindazole-1-carboxylic acid tert-butyl ester
CID 57562455
Tert-butyl 5-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]indol-2-yl]indazole-1-carboxylate
CID 57562467
5-benzyloxy-3-[1-tert-butoxycarbonyl-5-(tert-butyl-dimethylsilanyloxy)-1H-indol-2-yl]indazole-1-carboxylic acid tert-butyl ester
CID 57562471
5-benzyloxy-3-[1-tert-butoxycarbonyl-5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]-indazole-1-carboxylic acid tert-butyl ester
CID 57562498
5-benzyloxy-3-{1-tert-butoxycarbonyl-5-[2-(4-tert-butoxycarbonylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}indazole-1-carboxylic acid tert-butyl ester
CID 57562499
5-benzyloxy-3-(1-tert-butoxycarbonyl-5-tert-butylsilanyloxy-1H-indol-2-yl)-indazole-1-carboxylic acid tert-butyl ester
CID 57562500

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-2-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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium (CID 90687004) is hydroxymethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-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-2-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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium is CC(C)(C)OC(=O)N1CCNC(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O[P+](=O)CO)cc24)n3C(=O)OC(C)(C)C)C1.
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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium?
The InChIKey is COBGMVGYHPKBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O10P/c1-35(2,3)49-32(44)40-16-15-38-24(21-40)14-17-48-25-10-12-28-23(18-25)19-30(41(28)33(45)50-36(4,5)6)31-27-20-26(52-53(47)22-43)11-13-29(27)42(39-31)34(46)51-37(7,8)9/h10-13,18-20,24,38,43H,14-17,21-22H2,1-9H3/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-2-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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium has a molecular weight of 754.80 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 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-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium is sourced from PubChem (CID 90687004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).