2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide

C22H25N3O2S — CID 24665481

IUPAC2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H25N3O2S/c1-13-11-18(24-21(27)22(2,3)4)28-19(13)20(26)25-10-9-17-15(12-25)14-7-5-6-8-16(14)23-17/h5-8,11,23H,9-10,12H2,1-4H3,(H,24,27)
InChIKeySTDYVOKOCAOOHP-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.72
Rot. Bonds2

About 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide

2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide (PubChem CID 24665481) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide
PubChem CID24665481
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H25N3O2S/c1-13-11-18(24-21(27)22(2,3)4)28-19(13)20(26)25-10-9-17-15(12-25)14-7-5-6-8-16(14)23-17/h5-8,11,23H,9-10,12H2,1-4H3,(H,24,27)
InChIKeySTDYVOKOCAOOHP-UHFFFAOYSA-N
XLogP4.72
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 30455801
N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 94601655
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
N-(2-methoxyphenyl)-2-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)benzenesulfonamide
CID 41267765
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
2-(2,5-dimethylphenyl)sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41267643
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18281127
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 46676894
N-[[4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)phenyl]methyl]acetamide
CID 18138735

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide (CID 24665481) is 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide?
The InChIKey is STDYVOKOCAOOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13-11-18(24-21(27)22(2,3)4)28-19(13)20(26)25-10-9-17-15(12-25)14-7-5-6-8-16(14)23-17/h5-8,11,23H,9-10,12H2,1-4H3,(H,24,27).
What are the key properties of 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide?
2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide is sourced from PubChem (CID 24665481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).