4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C28H25N3O3S — CID 46359948

IUPAC4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C28H25N3O3S/c1-35-19-12-10-18(11-13-19)28-27-21(20-6-2-3-7-22(20)29-27)14-15-30(28)25(32)16-31-23-8-4-5-9-24(23)34-17-26(31)33/h2-13,28-29H,14-17H2,1H3
InChIKeyUCJFUJBNUNSUID-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.79
Rot. Bonds4

About 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 46359948) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID46359948
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C28H25N3O3S/c1-35-19-12-10-18(11-13-19)28-27-21(20-6-2-3-7-22(20)29-27)14-15-30(28)25(32)16-31-23-8-4-5-9-24(23)34-17-26(31)33/h2-13,28-29H,14-17H2,1H3
InChIKeyUCJFUJBNUNSUID-UHFFFAOYSA-N
XLogP4.79
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 46359948) is 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is UCJFUJBNUNSUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-35-19-12-10-18(11-13-19)28-27-21(20-6-2-3-7-22(20)29-27)14-15-30(28)25(32)16-31-23-8-4-5-9-24(23)34-17-26(31)33/h2-13,28-29H,14-17H2,1H3.
What are the key properties of 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 483.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46359948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).