3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol

C18H25NO2 — CID 85086542

IUPAC3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol
SMILESCC(C)=CCc1ccc2c(CC(O)C(C)(C)O)c[nH]c2c1
InChIInChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-15-14(11-19-16(15)9-13)10-17(20)18(3,4)21/h5,7-9,11,17,19-21H,6,10H2,1-4H3
InChIKeyXHXUPHMRPMPQGJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.35
Rot. Bonds5

About 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol

3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol (PubChem CID 85086542) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol.

Molecular Properties

Compound Name3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol
PubChem CID85086542
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol
SMILESCC(C)=CCc1ccc2c(CC(O)C(C)(C)O)c[nH]c2c1
InChIInChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-15-14(11-19-16(15)9-13)10-17(20)18(3,4)21/h5,7-9,11,17,19-21H,6,10H2,1-4H3
InChIKeyXHXUPHMRPMPQGJ-UHFFFAOYSA-N
XLogP3.35
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propan-2-amine
CID 170014024
2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
CID 164588463
6-(3-methylbut-2-enyl)-3-propyl-1H-indole
CID 170014016
N-methyl-N-[2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]ethyl]propan-1-amine
CID 168840392
1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
CID 10040533
6-chloro-3-(3-methylbut-2-enyl)-1H-indole
CID 11074898
6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
CID 163027378
6-(3-methylbut-2-enyl)-3-[[methyl(propan-2-yl)amino]methyl]-1H-indol-4-ol
CID 164872790
2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indole-3-carbaldehyde
CID 624591
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 176706878
2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydro-1H-quinoline
CID 53440434

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol?
The IUPAC name of 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol (CID 85086542) is 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol.
What is the SMILES notation for 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol?
The canonical SMILES for 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol is CC(C)=CCc1ccc2c(CC(O)C(C)(C)O)c[nH]c2c1.
What is the InChIKey of 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol?
The InChIKey is XHXUPHMRPMPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-15-14(11-19-16(15)9-13)10-17(20)18(3,4)21/h5,7-9,11,17,19-21H,6,10H2,1-4H3.
What are the key properties of 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol?
3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol has a molecular weight of 287.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol is sourced from PubChem (CID 85086542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).