methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C20H16FN3O3 — CID 133314169

IUPACmethyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(c1nc2cc(F)ccc2o1)CC3
InChIInChI=1S/C20H16FN3O3/c1-26-19(25)11-2-4-15-13(8-11)14-10-24(7-6-16(14)22-15)20-23-17-9-12(21)3-5-18(17)27-20/h2-5,8-9,22H,6-7,10H2,1H3
InChIKeyKJTCOUOAXONVHF-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.80
Rot. Bonds2

About methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 133314169) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID133314169
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Namemethyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(c1nc2cc(F)ccc2o1)CC3
InChIInChI=1S/C20H16FN3O3/c1-26-19(25)11-2-4-15-13(8-11)14-10-24(7-6-16(14)22-15)20-23-17-9-12(21)3-5-18(17)27-20/h2-5,8-9,22H,6-7,10H2,1H3
InChIKeyKJTCOUOAXONVHF-UHFFFAOYSA-N
XLogP3.80
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 133314169) is methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(c1nc2cc(F)ccc2o1)CC3.
What is the InChIKey of methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is KJTCOUOAXONVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-26-19(25)11-2-4-15-13(8-11)14-10-24(7-6-16(14)22-15)20-23-17-9-12(21)3-5-18(17)27-20/h2-5,8-9,22H,6-7,10H2,1H3.
What are the key properties of methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 133314169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).