1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione

C20H20N2O2S — CID 30858260

IUPAC1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)c1cccs1)CC3
InChIInChI=1S/C20H20N2O2S/c1-13-4-5-16-14(11-13)15-12-22(9-8-17(15)21-16)20(24)7-6-18(23)19-3-2-10-25-19/h2-5,10-11,21H,6-9,12H2,1H3
InChIKeyPVZTYLHAFXVDQV-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.09
Rot. Bonds4

About 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 30858260) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID30858260
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)c1cccs1)CC3
InChIInChI=1S/C20H20N2O2S/c1-13-4-5-16-14(11-13)15-12-22(9-8-17(15)21-16)20(24)7-6-18(23)19-3-2-10-25-19/h2-5,10-11,21H,6-9,12H2,1H3
InChIKeyPVZTYLHAFXVDQV-UHFFFAOYSA-N
XLogP4.09
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.09
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

(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
CID 113089540
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
CID 18138724
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089533
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 2088871
[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 141122674
2-(2,5-dimethylphenyl)sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41267643
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 30858260) is 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione is Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)c1cccs1)CC3.
What is the InChIKey of 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is PVZTYLHAFXVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-4-5-16-14(11-13)15-12-22(9-8-17(15)21-16)20(24)7-6-18(23)19-3-2-10-25-19/h2-5,10-11,21H,6-9,12H2,1H3.
What are the key properties of 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 352.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 30858260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).