(3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol

C16H21NO2 — CID 178185674

IUPAC(3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol
SMILESC=CC[C@@]1(O)CCOC[C@@H]1N1CCc2ccccc21
InChIInChI=1S/C16H21NO2/c1-2-8-16(18)9-11-19-12-15(16)17-10-7-13-5-3-4-6-14(13)17/h2-6,15,18H,1,7-12H2/t15-,16+/m0/s1
InChIKeyPWPHOPCOTLGSQG-JKSUJKDBSA-N
MW259.35 g/mol
LogP2.15
Rot. Bonds3

About (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol

(3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol (PubChem CID 178185674) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol
PubChem CID178185674
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol
SMILESC=CC[C@@]1(O)CCOC[C@@H]1N1CCc2ccccc21
InChIInChI=1S/C16H21NO2/c1-2-8-16(18)9-11-19-12-15(16)17-10-7-13-5-3-4-6-14(13)17/h2-6,15,18H,1,7-12H2/t15-,16+/m0/s1
InChIKeyPWPHOPCOTLGSQG-JKSUJKDBSA-N
XLogP2.15
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol?
The IUPAC name of (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol (CID 178185674) is (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol.
What is the SMILES notation for (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol?
The canonical SMILES for (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol is C=CC[C@@]1(O)CCOC[C@@H]1N1CCc2ccccc21.
What is the InChIKey of (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol?
The InChIKey is PWPHOPCOTLGSQG-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-8-16(18)9-11-19-12-15(16)17-10-7-13-5-3-4-6-14(13)17/h2-6,15,18H,1,7-12H2/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol?
(3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol has a molecular weight of 259.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-prop-2-enyloxan-4-ol is sourced from PubChem (CID 178185674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).