ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate

C37H33FN8O5 — CID 110189138

IUPACethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2cccc(NC(=O)COc3nn(Cc4ccc(F)cc4)c4ccc(NC(=O)C(N)Cc5c[nH]c6ccccc56)cc34)c2n1
InChIInChI=1S/C37H33FN8O5/c1-2-50-37(49)31-20-45-15-5-8-30(34(45)43-31)42-33(47)21-51-36-27-17-25(13-14-32(27)46(44-36)19-22-9-11-24(38)12-10-22)41-35(48)28(39)16-23-18-40-29-7-4-3-6-26(23)29/h3-15,17-18,20,28,40H,2,16,19,21,39H2,1H3,(H,41,48)(H,42,47)
InChIKeyBBORAVZEXJZKEL-UHFFFAOYSA-N
MW688.72 g/mol
LogP5.06
Rot. Bonds12

About ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate

ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 110189138) has the molecular formula C37H33FN8O5 and a molecular weight of 688.72 g/mol. Its IUPAC name is ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID110189138
Molecular FormulaC37H33FN8O5
Molecular Weight688.72 g/mol
Exact Mass688.26
IUPAC Nameethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2cccc(NC(=O)COc3nn(Cc4ccc(F)cc4)c4ccc(NC(=O)C(N)Cc5c[nH]c6ccccc56)cc34)c2n1
InChIInChI=1S/C37H33FN8O5/c1-2-50-37(49)31-20-45-15-5-8-30(34(45)43-31)42-33(47)21-51-36-27-17-25(13-14-32(27)46(44-36)19-22-9-11-24(38)12-10-22)41-35(48)28(39)16-23-18-40-29-7-4-3-6-26(23)29/h3-15,17-18,20,28,40H,2,16,19,21,39H2,1H3,(H,41,48)(H,42,47)
InChIKeyBBORAVZEXJZKEL-UHFFFAOYSA-N
XLogP5.06
TPSA170.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate (CID 110189138) is ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1cn2cccc(NC(=O)COc3nn(Cc4ccc(F)cc4)c4ccc(NC(=O)C(N)Cc5c[nH]c6ccccc56)cc34)c2n1.
What is the InChIKey of ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is BBORAVZEXJZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN8O5/c1-2-50-37(49)31-20-45-15-5-8-30(34(45)43-31)42-33(47)21-51-36-27-17-25(13-14-32(27)46(44-36)19-22-9-11-24(38)12-10-22)41-35(48)28(39)16-23-18-40-29-7-4-3-6-26(23)29/h3-15,17-18,20,28,40H,2,16,19,21,39H2,1H3,(H,41,48)(H,42,47).
What are the key properties of ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 688.72 g/mol, XLogP of 5.06, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 110189138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).