4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one

C18H23NO2 — CID 72612053

IUPAC4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1c(C)n(C)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C18H23NO2/c1-9(20)8-15(21)17-14(6)19(7)18-13(5)11(3)10(2)12(4)16(17)18/h8,21H,1-7H3
InChIKeyNWNAHFCTXTUDHF-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.21
Rot. Bonds2

About 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one

4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one (PubChem CID 72612053) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one
PubChem CID72612053
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1c(C)n(C)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C18H23NO2/c1-9(20)8-15(21)17-14(6)19(7)18-13(5)11(3)10(2)12(4)16(17)18/h8,21H,1-7H3
InChIKeyNWNAHFCTXTUDHF-UHFFFAOYSA-N
XLogP4.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid
CID 21339087
(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
CID 12540839
1,3,4,5,6,7-hexamethylindole-2-carboxylic acid
CID 18735240
1-(5-chloro-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 84660360
methane;1,2,3,4,5,6,7,8,9-nonamethylcarbazole
CID 158365814
1,2,3,4,5,7,8,9-octamethyl-6-(3-methylbut-2-en-2-yl)carbazole
CID 23527720
1,2,3,4,6,7-hexamethyl-5-(2,3,4,5,6-pentamethylphenyl)indole
CID 59246608
1-(1,2,4,5,6,7-hexamethylindol-3-yl)-N-iodomethanamine
CID 131730211
1,2,3,5,6,7-hexamethyl-4-(2,3,4,5,6-pentamethylphenyl)indole
CID 59246621
5-chlorosulfonyl-1,2,4-trimethylpyrrole-3-carboxylic acid
CID 83825437
(3Z)-1,4,5,6,7-pentamethyl-2-methylidene-3-[1-(2,3,4,5,6-pentamethylphenyl)ethylidene]indole
CID 161280737
1-(4,7-dimethoxy-1,2-dimethylindol-3-yl)ethanone
CID 82498460

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one (CID 72612053) is 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one is CC(=O)C=C(O)c1c(C)n(C)c2c(C)c(C)c(C)c(C)c12.
What is the InChIKey of 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is NWNAHFCTXTUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-9(20)8-15(21)17-14(6)19(7)18-13(5)11(3)10(2)12(4)16(17)18/h8,21H,1-7H3.
What are the key properties of 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one?
4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 285.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4,5,6,7-hexamethylindol-3-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 72612053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).