(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C18H21N3O2 — CID 118778382

IUPAC(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCC1=NOC(C)(C(=O)N2CCc3[nH]c4c(C)cccc4c3C2)C1
InChIInChI=1S/C18H21N3O2/c1-11-5-4-6-13-14-10-21(8-7-15(14)19-16(11)13)17(22)18(3)9-12(2)20-23-18/h4-6,19H,7-10H2,1-3H3
InChIKeyXITDHKPSSOXGNT-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.92
Rot. Bonds1

About (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 118778382) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID118778382
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCC1=NOC(C)(C(=O)N2CCc3[nH]c4c(C)cccc4c3C2)C1
InChIInChI=1S/C18H21N3O2/c1-11-5-4-6-13-14-10-21(8-7-15(14)19-16(11)13)17(22)18(3)9-12(2)20-23-18/h4-6,19H,7-10H2,1-3H3
InChIKeyXITDHKPSSOXGNT-UHFFFAOYSA-N
XLogP2.92
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.92
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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Related Compounds

(5S)-5-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 97119685
[5-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970590
[(5S)-3,5-dimethyl-4H-1,2-oxazol-5-yl]-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)methanone
CID 95720196
2-ethyl-6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335330
6-methyl-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 106821096
4-[3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 46972552
(1-cyanocyclopropyl)carbamic acid;cyclohexyl-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71205633
6-(4-methoxyphenyl)-3-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1H-pyridin-2-one
CID 46971644
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42568678
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 127252975
[5-(2-methoxyphenyl)pyrazolidin-3-yl]-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 75261959
6-methyl-2-(oxolan-2-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45213585

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 118778382) is (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is CC1=NOC(C)(C(=O)N2CCc3[nH]c4c(C)cccc4c3C2)C1.
What is the InChIKey of (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is XITDHKPSSOXGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11-5-4-6-13-14-10-21(8-7-15(14)19-16(11)13)17(22)18(3)9-12(2)20-23-18/h4-6,19H,7-10H2,1-3H3.
What are the key properties of (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 311.38 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4H-1,2-oxazol-5-yl)-(6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 118778382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).