(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol

C19H22N2O4 — CID 101164488

IUPAC(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol
SMILESC[C@H]1O[C@H](OCCc2nccc3c2[nH]c2ccccc23)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H22N2O4/c1-11-19(23)16(22)10-17(25-11)24-9-7-15-18-13(6-8-20-15)12-4-2-3-5-14(12)21-18/h2-6,8,11,16-17,19,21-23H,7,9-10H2,1H3/t11-,16-,17+,19-/m1/s1
InChIKeySITQFDSSEPKUNX-YMPHWICMSA-N
MW342.39 g/mol
LogP2.13
Rot. Bonds4

About (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol

(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol (PubChem CID 101164488) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol
PubChem CID101164488
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol
SMILESC[C@H]1O[C@H](OCCc2nccc3c2[nH]c2ccccc23)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H22N2O4/c1-11-19(23)16(22)10-17(25-11)24-9-7-15-18-13(6-8-20-15)12-4-2-3-5-14(12)21-18/h2-6,8,11,16-17,19,21-23H,7,9-10H2,1H3/t11-,16-,17+,19-/m1/s1
InChIKeySITQFDSSEPKUNX-YMPHWICMSA-N
XLogP2.13
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
CID 10914249
1-(2-piperidin-1-ylethyl)-9H-pyrido[3,4-b]indole
CID 86173275
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 163185799
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175324734
1-(4-methoxyphenyl)-2-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CID 5358763
2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
CID 23243272
(2R,3S,4R,6R)-6-ethoxy-2-methyloxane-3,4-diol
CID 11030343
6-ethoxy-2-methyloxane-3,4-diol
CID 20764116
N-[(Z)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-1-enyl]ethanimine
CID 163547256

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol (CID 101164488) is (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol is C[C@H]1O[C@H](OCCc2nccc3c2[nH]c2ccccc23)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol?
The InChIKey is SITQFDSSEPKUNX-YMPHWICMSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-19(23)16(22)10-17(25-11)24-9-7-15-18-13(6-8-20-15)12-4-2-3-5-14(12)21-18/h2-6,8,11,16-17,19,21-23H,7,9-10H2,1H3/t11-,16-,17+,19-/m1/s1.
What are the key properties of (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol?
(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol has a molecular weight of 342.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol is sourced from PubChem (CID 101164488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).