3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole

C18H22N4O — CID 135108679

IUPAC3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole
SMILESCc1nonc1CN1CCc2c([nH]c3ccccc23)C1C(C)C
InChIInChI=1S/C18H22N4O/c1-11(2)18-17-14(13-6-4-5-7-15(13)19-17)8-9-22(18)10-16-12(3)20-23-21-16/h4-7,11,18-19H,8-10H2,1-3H3
InChIKeyKGQHRKGLDIMSRV-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.61
Rot. Bonds3

About 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole

3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole (PubChem CID 135108679) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole
PubChem CID135108679
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole
SMILESCc1nonc1CN1CCc2c([nH]c3ccccc23)C1C(C)C
InChIInChI=1S/C18H22N4O/c1-11(2)18-17-14(13-6-4-5-7-15(13)19-17)8-9-22(18)10-16-12(3)20-23-21-16/h4-7,11,18-19H,8-10H2,1-3H3
InChIKeyKGQHRKGLDIMSRV-UHFFFAOYSA-N
XLogP3.61
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.61
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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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole
CID 45192791
3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole
CID 26410179
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11394043
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
2-(1-ethylpyrazol-4-yl)sulfonyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 131935677
3-(1-methylpyrazol-4-yl)-1-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 74248520
(2R)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(2-phenyl-1H-indol-3-yl)acetic acid
CID 39313747
(1R)-1-ethyl-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567690
[6-(dimethylamino)-3-pyridinyl]-[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 125169655
(1S)-1-tert-butyl-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42461383
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45176811

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole (CID 135108679) is 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole is Cc1nonc1CN1CCc2c([nH]c3ccccc23)C1C(C)C.
What is the InChIKey of 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole?
The InChIKey is KGQHRKGLDIMSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-11(2)18-17-14(13-6-4-5-7-15(13)19-17)8-9-22(18)10-16-12(3)20-23-21-16/h4-7,11,18-19H,8-10H2,1-3H3.
What are the key properties of 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole?
3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole has a molecular weight of 310.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole is sourced from PubChem (CID 135108679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).