ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate

C28H27FN6O2 — CID 25204354

IUPACethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate
SMILESCCOC(=O)CC1(c2cnn(C)c2)N[C@@H](c2ncc(-c3ccc(F)cc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C28H27FN6O2/c1-3-37-25(36)13-28(18-14-31-35(2)16-18)26-21(20-6-4-5-7-22(20)32-26)12-23(34-28)27-30-15-24(33-27)17-8-10-19(29)11-9-17/h4-11,14-16,23,32,34H,3,12-13H2,1-2H3,(H,30,33)/t23-,28?/m1/s1
InChIKeyMBIBMLVSSBTVDV-YFIOFSHDSA-N
MW498.56 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate

ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate (PubChem CID 25204354) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate
PubChem CID25204354
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Nameethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate
SMILESCCOC(=O)CC1(c2cnn(C)c2)N[C@@H](c2ncc(-c3ccc(F)cc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C28H27FN6O2/c1-3-37-25(36)13-28(18-14-31-35(2)16-18)26-21(20-6-4-5-7-22(20)32-26)12-23(34-28)27-30-15-24(33-27)17-8-10-19(29)11-9-17/h4-11,14-16,23,32,34H,3,12-13H2,1-2H3,(H,30,33)/t23-,28?/m1/s1
InChIKeyMBIBMLVSSBTVDV-YFIOFSHDSA-N
XLogP4.51
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate (CID 25204354) is ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate is CCOC(=O)CC1(c2cnn(C)c2)N[C@@H](c2ncc(-c3ccc(F)cc3)[nH]2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate?
The InChIKey is MBIBMLVSSBTVDV-YFIOFSHDSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-3-37-25(36)13-28(18-14-31-35(2)16-18)26-21(20-6-4-5-7-22(20)32-26)12-23(34-28)27-30-15-24(33-27)17-8-10-19(29)11-9-17/h4-11,14-16,23,32,34H,3,12-13H2,1-2H3,(H,30,33)/t23-,28?/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate?
ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate has a molecular weight of 498.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate is sourced from PubChem (CID 25204354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).