1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one

C18H23NO3 — CID 10040533

IUPAC1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc2[nH]cc(C[C@@H](O)C(C)(C)O)c2c1
InChIInChI=1S/C18H23NO3/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17(21)18(3,4)22/h5-8,10,17,19,21-22H,9H2,1-4H3/t17-/m1/s1
InChIKeyDJXMVWXPGNIAEZ-QGZVFWFLSA-N
MW301.39 g/mol
LogP2.99
Rot. Bonds5

About 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one

1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one (PubChem CID 10040533) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
PubChem CID10040533
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc2[nH]cc(C[C@@H](O)C(C)(C)O)c2c1
InChIInChI=1S/C18H23NO3/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17(21)18(3,4)22/h5-8,10,17,19,21-22H,9H2,1-4H3/t17-/m1/s1
InChIKeyDJXMVWXPGNIAEZ-QGZVFWFLSA-N
XLogP2.99
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one with MolForge

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Related Compounds

1-[3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
CID 163188273
3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol
CID 85086542
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
3-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 20806603
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
3-(fluoromethyl)-1H-indole-5-carboxylic acid
CID 84664507
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087627
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one (CID 10040533) is 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1ccc2[nH]cc(C[C@@H](O)C(C)(C)O)c2c1.
What is the InChIKey of 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
The InChIKey is DJXMVWXPGNIAEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17(21)18(3,4)22/h5-8,10,17,19,21-22H,9H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one?
1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 10040533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).