N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide

C20H21N3O2S — CID 18138724

IUPACN-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCc2[nH]c3ccccc3c2C1)c1cccs1
InChIInChI=1S/C20H21N3O2S/c24-19(8-3-10-21-20(25)18-7-4-12-26-18)23-11-9-17-15(13-23)14-5-1-2-6-16(14)22-17/h1-2,4-7,12,22H,3,8-11,13H2,(H,21,25)
InChIKeyMMCOHLMTRHPKKR-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.32
Rot. Bonds5

About N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide

N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide (PubChem CID 18138724) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
PubChem CID18138724
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCc2[nH]c3ccccc3c2C1)c1cccs1
InChIInChI=1S/C20H21N3O2S/c24-19(8-3-10-21-20(25)18-7-4-12-26-18)23-11-9-17-15(13-23)14-5-1-2-6-16(14)22-17/h1-2,4-7,12,22H,3,8-11,13H2,(H,21,25)
InChIKeyMMCOHLMTRHPKKR-UHFFFAOYSA-N
XLogP3.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 30858260
N-[(1R)-3-oxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylpropyl]acetamide
CID 41293735
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide
CID 62047445
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
4-(1H-indol-3-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 17467441
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
N-[4-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 55826913
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
CID 84580201

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide (CID 18138724) is N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide is O=C(NCCCC(=O)N1CCc2[nH]c3ccccc3c2C1)c1cccs1.
What is the InChIKey of N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide?
The InChIKey is MMCOHLMTRHPKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19(8-3-10-21-20(25)18-7-4-12-26-18)23-11-9-17-15(13-23)14-5-1-2-6-16(14)22-17/h1-2,4-7,12,22H,3,8-11,13H2,(H,21,25).
What are the key properties of N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide?
N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide is sourced from PubChem (CID 18138724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).