4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole

C16H16ClN3O — CID 70784040

IUPAC4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCc3[nH]c4c(Cl)cccc4c3C2)co1
InChIInChI=1S/C16H16ClN3O/c1-10-18-11(9-21-10)7-20-6-5-15-13(8-20)12-3-2-4-14(17)16(12)19-15/h2-4,9,19H,5-8H2,1H3
InChIKeyGHKTUKPUYKZSBM-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.68
Rot. Bonds2

About 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole

4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole (PubChem CID 70784040) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole
PubChem CID70784040
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCc3[nH]c4c(Cl)cccc4c3C2)co1
InChIInChI=1S/C16H16ClN3O/c1-10-18-11(9-21-10)7-20-6-5-15-13(8-20)12-3-2-4-14(17)16(12)19-15/h2-4,9,19H,5-8H2,1H3
InChIKeyGHKTUKPUYKZSBM-UHFFFAOYSA-N
XLogP3.68
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole (CID 70784040) is 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole is Cc1nc(CN2CCc3[nH]c4c(Cl)cccc4c3C2)co1.
What is the InChIKey of 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole?
The InChIKey is GHKTUKPUYKZSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-10-18-11(9-21-10)7-20-6-5-15-13(8-20)12-3-2-4-14(17)16(12)19-15/h2-4,9,19H,5-8H2,1H3.
What are the key properties of 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole?
4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole has a molecular weight of 301.78 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 70784040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).