(2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide

C17H18N2O3 — CID 2224775

IUPAC(2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
SMILESCOCCNC(=O)[C@H](C)N1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H18N2O3/c1-11(16(20)18-9-10-22-2)19-14-8-4-6-12-5-3-7-13(15(12)14)17(19)21/h3-8,11H,9-10H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyXQZUATHEVKROQX-NSHDSACASA-N
MW298.34 g/mol
LogP1.95
Rot. Bonds5

About (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide

(2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide (PubChem CID 2224775) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
PubChem CID2224775
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
SMILESCOCCNC(=O)[C@H](C)N1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H18N2O3/c1-11(16(20)18-9-10-22-2)19-14-8-4-6-12-5-3-7-13(15(12)14)17(19)21/h3-8,11H,9-10H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyXQZUATHEVKROQX-NSHDSACASA-N
XLogP1.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 7473479
N-(3-bromophenyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 4565306
(2R)-N-(4-bromophenyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 2237349
(2R)-N-(4-iodophenyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 2227717
(2S)-N-(2,5-dichlorophenyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 2238586
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
1-butan-2-ylbenzo[cd]indol-2-one
CID 155006053
4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid
CID 91829971
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554
2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid
CID 110495187
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51417174
2-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-N-(2-methoxyethyl)propanamide
CID 77033888

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide (CID 2224775) is (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide is COCCNC(=O)[C@H](C)N1C(=O)c2cccc3cccc1c23.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide?
The InChIKey is XQZUATHEVKROQX-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11(16(20)18-9-10-22-2)19-14-8-4-6-12-5-3-7-13(15(12)14)17(19)21/h3-8,11H,9-10H2,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide?
(2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide has a molecular weight of 298.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide is sourced from PubChem (CID 2224775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).