4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one

C16H20N2O2 — CID 3506118

IUPAC4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one
SMILESCOc1c(NC(C)=CC(C)=O)ccc2c(C)c(C)[nH]c12
InChIInChI=1S/C16H20N2O2/c1-9(8-10(2)19)17-14-7-6-13-11(3)12(4)18-15(13)16(14)20-5/h6-8,17-18H,1-5H3
InChIKeyMLBVFSVWIVIZEM-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.70
Rot. Bonds4

About 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one

4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one (PubChem CID 3506118) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one
PubChem CID3506118
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one
SMILESCOc1c(NC(C)=CC(C)=O)ccc2c(C)c(C)[nH]c12
InChIInChI=1S/C16H20N2O2/c1-9(8-10(2)19)17-14-7-6-13-11(3)12(4)18-15(13)16(14)20-5/h6-8,17-18H,1-5H3
InChIKeyMLBVFSVWIVIZEM-UHFFFAOYSA-N
XLogP3.70
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,7-trimethyl-1H-indol-6-yl)acetamide
CID 19787509
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
(E)-4-[(2-phenyl-1H-indol-4-yl)amino]pent-3-en-2-one
CID 42648038
diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
CID 3954380
N-(4-formyl-2,3-dimethoxyphenyl)acetamide
CID 84788904
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
CID 177457771
N-(2,3-dimethyl-1H-indol-7-yl)formamide
CID 174861152
5-methoxy-3-[3-methyl-4-[[(Z)-4-oxopent-2-en-2-yl]amino]phenyl]-1,3,4-oxadiazol-2-one
CID 70155062
N-(2,4-dimethoxy-3-methylphenyl)-2-oxoacetamide
CID 115165932
N-(2,4-dimethoxy-3-methylphenyl)-2-sulfanylacetamide
CID 115166939
N-(2,4-dimethoxy-3-methylphenyl)carbamoyl chloride
CID 115194384

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one?
The IUPAC name of 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one (CID 3506118) is 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one.
What is the SMILES notation for 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one?
The canonical SMILES for 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one is COc1c(NC(C)=CC(C)=O)ccc2c(C)c(C)[nH]c12.
What is the InChIKey of 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one?
The InChIKey is MLBVFSVWIVIZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9(8-10(2)19)17-14-7-6-13-11(3)12(4)18-15(13)16(14)20-5/h6-8,17-18H,1-5H3.
What are the key properties of 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one?
4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one has a molecular weight of 272.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-2,3-dimethyl-1H-indol-6-yl)amino]pent-3-en-2-one is sourced from PubChem (CID 3506118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).