methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate

C25H28F3N5O3 — CID 171068071

IUPACmethyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate
SMILESCOC(=O)c1cc(NCCOCCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c2cn[nH]c2c1
InChIInChI=1S/C25H28F3N5O3/c1-35-24(34)17-12-22(20-15-31-33-23(20)13-17)30-7-9-36-8-3-2-6-29-14-19-11-16-10-18(25(26,27)28)4-5-21(16)32-19/h4-5,10-13,15,29-30,32H,2-3,6-9,14H2,1H3,(H,31,33)
InChIKeyOQKHJBQZWFRLCU-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.85
Rot. Bonds12

About methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate

methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate (PubChem CID 171068071) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate
PubChem CID171068071
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Namemethyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate
SMILESCOC(=O)c1cc(NCCOCCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c2cn[nH]c2c1
InChIInChI=1S/C25H28F3N5O3/c1-35-24(34)17-12-22(20-15-31-33-23(20)13-17)30-7-9-36-8-3-2-6-29-14-19-11-16-10-18(25(26,27)28)4-5-21(16)32-19/h4-5,10-13,15,29-30,32H,2-3,6-9,14H2,1H3,(H,31,33)
InChIKeyOQKHJBQZWFRLCU-UHFFFAOYSA-N
XLogP4.85
TPSA104.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate?
The IUPAC name of methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate (CID 171068071) is methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate?
The canonical SMILES for methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate is COC(=O)c1cc(NCCOCCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c2cn[nH]c2c1.
What is the InChIKey of methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate?
The InChIKey is OQKHJBQZWFRLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-35-24(34)17-12-22(20-15-31-33-23(20)13-17)30-7-9-36-8-3-2-6-29-14-19-11-16-10-18(25(26,27)28)4-5-21(16)32-19/h4-5,10-13,15,29-30,32H,2-3,6-9,14H2,1H3,(H,31,33).
What are the key properties of methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate?
methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylate is sourced from PubChem (CID 171068071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).