(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C16H21N3O2 — CID 94676881

IUPAC(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C
InChIInChI=1S/C16H21N3O2/c1-11-15-13(12-5-3-4-6-14(12)18-15)7-9-19(11)16(20)17-8-10-21-2/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyIBVBKPRMGJYDEH-NSHDSACASA-N
MW287.36 g/mol
LogP2.44
Rot. Bonds3

About (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 94676881) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID94676881
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C
InChIInChI=1S/C16H21N3O2/c1-11-15-13(12-5-3-4-6-14(12)18-15)7-9-19(11)16(20)17-8-10-21-2/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyIBVBKPRMGJYDEH-NSHDSACASA-N
XLogP2.44
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(1R)-1-methyl-N-(2-morpholin-4-ylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94678301
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
1-(4-methoxyphenyl)-N-(3-methoxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920815
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
(1S)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677104
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(1S)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 95195713
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677079
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
CID 94639268

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 94676881) is (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C.
What is the InChIKey of (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is IBVBKPRMGJYDEH-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-15-13(12-5-3-4-6-14(12)18-15)7-9-19(11)16(20)17-8-10-21-2/h3-6,11,18H,7-10H2,1-2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 94676881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).