(2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol

C24H29NO3 — CID 129021596

IUPAC(2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCc1ccc(Cc2cn([C@H]3C[C@@H](O)C[C@@H](CO)O3)c3ccccc23)cc1C
InChIInChI=1S/C24H29NO3/c1-3-18-9-8-17(10-16(18)2)11-19-14-25(23-7-5-4-6-22(19)23)24-13-20(27)12-21(15-26)28-24/h4-10,14,20-21,24,26-27H,3,11-13,15H2,1-2H3/t20-,21-,24+/m0/s1
InChIKeyQYUZEWOWYNPHOR-AWRGLXIESA-N
MW379.50 g/mol
LogP4.13
Rot. Bonds5

About (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol

(2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 129021596) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID129021596
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCc1ccc(Cc2cn([C@H]3C[C@@H](O)C[C@@H](CO)O3)c3ccccc23)cc1C
InChIInChI=1S/C24H29NO3/c1-3-18-9-8-17(10-16(18)2)11-19-14-25(23-7-5-4-6-22(19)23)24-13-20(27)12-21(15-26)28-24/h4-10,14,20-21,24,26-27H,3,11-13,15H2,1-2H3/t20-,21-,24+/m0/s1
InChIKeyQYUZEWOWYNPHOR-AWRGLXIESA-N
XLogP4.13
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol (CID 129021596) is (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol is CCc1ccc(Cc2cn([C@H]3C[C@@H](O)C[C@@H](CO)O3)c3ccccc23)cc1C.
What is the InChIKey of (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is QYUZEWOWYNPHOR-AWRGLXIESA-N. The full InChI is InChI=1S/C24H29NO3/c1-3-18-9-8-17(10-16(18)2)11-19-14-25(23-7-5-4-6-22(19)23)24-13-20(27)12-21(15-26)28-24/h4-10,14,20-21,24,26-27H,3,11-13,15H2,1-2H3/t20-,21-,24+/m0/s1.
What are the key properties of (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol?
(2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 379.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-2-[3-[(4-ethyl-3-methylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 129021596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).