(2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol

C21H31NO2 — CID 57406608

IUPAC(2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol
SMILESC=C(CCCCC)[C@@H](O)[C@H](C)Cn1cc(CCO)c2ccccc21
InChIInChI=1S/C21H31NO2/c1-4-5-6-9-16(2)21(24)17(3)14-22-15-18(12-13-23)19-10-7-8-11-20(19)22/h7-8,10-11,15,17,21,23-24H,2,4-6,9,12-14H2,1,3H3/t17-,21-/m1/s1
InChIKeyCWZPKOLLXRMBBO-DYESRHJHSA-N
MW329.48 g/mol
LogP4.31
Rot. Bonds10

About (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol

(2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol (PubChem CID 57406608) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol.

Molecular Properties

Compound Name(2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol
PubChem CID57406608
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol
SMILESC=C(CCCCC)[C@@H](O)[C@H](C)Cn1cc(CCO)c2ccccc21
InChIInChI=1S/C21H31NO2/c1-4-5-6-9-16(2)21(24)17(3)14-22-15-18(12-13-23)19-10-7-8-11-20(19)22/h7-8,10-11,15,17,21,23-24H,2,4-6,9,12-14H2,1,3H3/t17-,21-/m1/s1
InChIKeyCWZPKOLLXRMBBO-DYESRHJHSA-N
XLogP4.31
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol?
The IUPAC name of (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol (CID 57406608) is (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol.
What is the SMILES notation for (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol?
The canonical SMILES for (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol is C=C(CCCCC)[C@@H](O)[C@H](C)Cn1cc(CCO)c2ccccc21.
What is the InChIKey of (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol?
The InChIKey is CWZPKOLLXRMBBO-DYESRHJHSA-N. The full InChI is InChI=1S/C21H31NO2/c1-4-5-6-9-16(2)21(24)17(3)14-22-15-18(12-13-23)19-10-7-8-11-20(19)22/h7-8,10-11,15,17,21,23-24H,2,4-6,9,12-14H2,1,3H3/t17-,21-/m1/s1.
What are the key properties of (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol?
(2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol has a molecular weight of 329.48 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol is sourced from PubChem (CID 57406608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).