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

C18H25NO2 — CID 10085461

IUPAC(2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol
SMILESCC(C)=CCc1ccc2c([C@H](CO)C(C)(C)O)c[nH]c2c1
InChIInChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-14-15(10-19-17(14)9-13)16(11-20)18(3,4)21/h5,7-10,16,19-21H,6,11H2,1-4H3/t16-/m0/s1
InChIKeyPEZUIAMULXPZHT-INIZCTEOSA-N
MW287.40 g/mol
LogP3.52
Rot. Bonds5

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

(2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol (PubChem CID 10085461) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol.

Molecular Properties

Compound Name(2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol
PubChem CID10085461
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol
SMILESCC(C)=CCc1ccc2c([C@H](CO)C(C)(C)O)c[nH]c2c1
InChIInChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-14-15(10-19-17(14)9-13)16(11-20)18(3,4)21/h5,7-10,16,19-21H,6,11H2,1-4H3/t16-/m0/s1
InChIKeyPEZUIAMULXPZHT-INIZCTEOSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol?
The IUPAC name of (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol (CID 10085461) is (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol.
What is the SMILES notation for (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol?
The canonical SMILES for (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol is CC(C)=CCc1ccc2c([C@H](CO)C(C)(C)O)c[nH]c2c1.
What is the InChIKey of (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol?
The InChIKey is PEZUIAMULXPZHT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-14-15(10-19-17(14)9-13)16(11-20)18(3,4)21/h5,7-10,16,19-21H,6,11H2,1-4H3/t16-/m0/s1.
What are the key properties of (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol?
(2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol has a molecular weight of 287.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol is sourced from PubChem (CID 10085461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).