2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide

C21H21N3O3S — CID 3243483

IUPAC2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
SMILESCOCCn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C21H21N3O3S/c1-23-17-8-4-3-7-15(17)18-16(20(25)22-12-14-6-5-11-28-14)13-24(9-10-27-2)21(26)19(18)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyMDEDRWLOWXJCQI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.13
Rot. Bonds6

About 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide

2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide (PubChem CID 3243483) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
PubChem CID3243483
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
SMILESCOCCn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C21H21N3O3S/c1-23-17-8-4-3-7-15(17)18-16(20(25)22-12-14-6-5-11-28-14)13-24(9-10-27-2)21(26)19(18)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyMDEDRWLOWXJCQI-UHFFFAOYSA-N
XLogP3.13
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide (CID 3243483) is 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide is COCCn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O.
What is the InChIKey of 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
The InChIKey is MDEDRWLOWXJCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-23-17-8-4-3-7-15(17)18-16(20(25)22-12-14-6-5-11-28-14)13-24(9-10-27-2)21(26)19(18)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide?
2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 3243483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).