bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate

C24H31N4O12P — CID 170759980

IUPACbis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate
SMILESCN(C)C(O)(O)C(O)(O)c1c[nH]c2cccc(OP(=O)(O)Oc3cccc4[nH]cc(C(O)(O)C(O)(O)N(C)C)c34)c12
InChIInChI=1S/C24H31N4O12P/c1-27(2)23(33,34)21(29,30)13-11-25-15-7-5-9-17(19(13)15)39-41(37,38)40-18-10-6-8-16-20(18)14(12-26-16)22(31,32)24(35,36)28(3)4/h5-12,25-26,29-36H,1-4H3,(H,37,38)
InChIKeyPLTVTFYAIBWSAA-UHFFFAOYSA-N
MW598.50 g/mol
LogP-1.12
Rot. Bonds10

About bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate

bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate (PubChem CID 170759980) has the molecular formula C24H31N4O12P and a molecular weight of 598.50 g/mol. Its IUPAC name is bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namebis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate
PubChem CID170759980
Molecular FormulaC24H31N4O12P
Molecular Weight598.50 g/mol
Exact Mass598.17
IUPAC Namebis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate
SMILESCN(C)C(O)(O)C(O)(O)c1c[nH]c2cccc(OP(=O)(O)Oc3cccc4[nH]cc(C(O)(O)C(O)(O)N(C)C)c34)c12
InChIInChI=1S/C24H31N4O12P/c1-27(2)23(33,34)21(29,30)13-11-25-15-7-5-9-17(19(13)15)39-41(37,38)40-18-10-6-8-16-20(18)14(12-26-16)22(31,32)24(35,36)28(3)4/h5-12,25-26,29-36H,1-4H3,(H,37,38)
InChIKeyPLTVTFYAIBWSAA-UHFFFAOYSA-N
XLogP-1.12
TPSA255.66 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 5-1.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate?
The IUPAC name of bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate (CID 170759980) is bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate.
What is the SMILES notation for bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate?
The canonical SMILES for bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate is CN(C)C(O)(O)C(O)(O)c1c[nH]c2cccc(OP(=O)(O)Oc3cccc4[nH]cc(C(O)(O)C(O)(O)N(C)C)c34)c12.
What is the InChIKey of bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate?
The InChIKey is PLTVTFYAIBWSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O12P/c1-27(2)23(33,34)21(29,30)13-11-25-15-7-5-9-17(19(13)15)39-41(37,38)40-18-10-6-8-16-20(18)14(12-26-16)22(31,32)24(35,36)28(3)4/h5-12,25-26,29-36H,1-4H3,(H,37,38).
What are the key properties of bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate?
bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate has a molecular weight of 598.50 g/mol, XLogP of -1.12, 10 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(dimethylamino)-1,1,2,2-tetrahydroxyethyl]-1H-indol-4-yl] hydrogen phosphate is sourced from PubChem (CID 170759980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).