2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate

C37H53N4O5P — CID 143880546

IUPAC2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate
SMILESCCN(CCCOc1ccc(-c2cccc(CNC3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C37H53N4O5P/c1-7-41(17-19-44-47(42,45-24-26(2)3)46-25-27(4)5)16-9-18-43-34-15-14-32(30-11-8-10-29(21-30)23-38-31-12-13-31)35-33-20-28(6)22-39-37(33)40-36(34)35/h8,10-11,14-15,20-22,26-27,31,38H,7,9,12-13,16-19,23-25H2,1-6H3,(H,39,40)
InChIKeyDXTNERHSLGEMHS-UHFFFAOYSA-N
MW664.83 g/mol
LogP8.50
Rot. Bonds20

About 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate

2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate (PubChem CID 143880546) has the molecular formula C37H53N4O5P and a molecular weight of 664.83 g/mol. Its IUPAC name is 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate.

Molecular Properties

Compound Name2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate
PubChem CID143880546
Molecular FormulaC37H53N4O5P
Molecular Weight664.83 g/mol
Exact Mass664.38
IUPAC Name2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate
SMILESCCN(CCCOc1ccc(-c2cccc(CNC3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C37H53N4O5P/c1-7-41(17-19-44-47(42,45-24-26(2)3)46-25-27(4)5)16-9-18-43-34-15-14-32(30-11-8-10-29(21-30)23-38-31-12-13-31)35-33-20-28(6)22-39-37(33)40-36(34)35/h8,10-11,14-15,20-22,26-27,31,38H,7,9,12-13,16-19,23-25H2,1-6H3,(H,39,40)
InChIKeyDXTNERHSLGEMHS-UHFFFAOYSA-N
XLogP8.50
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate?
The IUPAC name of 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate (CID 143880546) is 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate.
What is the SMILES notation for 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate?
The canonical SMILES for 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate is CCN(CCCOc1ccc(-c2cccc(CNC3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(=O)(OCC(C)C)OCC(C)C.
What is the InChIKey of 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate?
The InChIKey is DXTNERHSLGEMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N4O5P/c1-7-41(17-19-44-47(42,45-24-26(2)3)46-25-27(4)5)16-9-18-43-34-15-14-32(30-11-8-10-29(21-30)23-38-31-12-13-31)35-33-20-28(6)22-39-37(33)40-36(34)35/h8,10-11,14-15,20-22,26-27,31,38H,7,9,12-13,16-19,23-25H2,1-6H3,(H,39,40).
What are the key properties of 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate?
2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate has a molecular weight of 664.83 g/mol, XLogP of 8.50, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate is sourced from PubChem (CID 143880546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).