1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one

C18H21NO2 — CID 163188273

IUPAC1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
SMILESC=C(C)[C@H](O)Cc1c[nH]c2ccc(C(=O)C=C(C)C)cc12
InChIInChI=1S/C18H21NO2/c1-11(2)7-18(21)13-5-6-16-15(8-13)14(10-19-16)9-17(20)12(3)4/h5-8,10,17,19-20H,3,9H2,1-2,4H3/t17-/m1/s1
InChIKeySUIBWCZNINPRMW-QGZVFWFLSA-N
MW283.37 g/mol
LogP3.80
Rot. Bonds5

About 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one

1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one (PubChem CID 163188273) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
PubChem CID163188273
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
SMILESC=C(C)[C@H](O)Cc1c[nH]c2ccc(C(=O)C=C(C)C)cc12
InChIInChI=1S/C18H21NO2/c1-11(2)7-18(21)13-5-6-16-15(8-13)14(10-19-16)9-17(20)12(3)4/h5-8,10,17,19-20H,3,9H2,1-2,4H3/t17-/m1/s1
InChIKeySUIBWCZNINPRMW-QGZVFWFLSA-N
XLogP3.80
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
CID 10040533
3-(2,3-dimethylbut-3-enyl)-1H-indol-5-ol
CID 123400921
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
3-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 20806603
3-(fluoromethyl)-1H-indole-5-carboxylic acid
CID 84664507
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321
1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
CID 53415736
[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate
CID 57152868

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one (CID 163188273) is 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one is C=C(C)[C@H](O)Cc1c[nH]c2ccc(C(=O)C=C(C)C)cc12.
What is the InChIKey of 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
The InChIKey is SUIBWCZNINPRMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11(2)7-18(21)13-5-6-16-15(8-13)14(10-19-16)9-17(20)12(3)4/h5-8,10,17,19-20H,3,9H2,1-2,4H3/t17-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 163188273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).