(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol

C22H30N2O6 — CID 10574044

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol
SMILESCN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30N2O6/c1-11(10-29-22-21(28)20(27)19(26)17(9-25)30-22)6-14-13-4-3-5-15-18(13)12(8-24-15)7-16(14)23-2/h3-6,8,14,16-17,19-28H,7,9-10H2,1-2H3/b11-6+/t14-,16-,17-,19-,20+,21-,22+/m1/s1
InChIKeyJHJSQYIVRGDFOO-WAGFEEKNSA-N
MW418.49 g/mol
LogP0.16
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol (PubChem CID 10574044) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol
PubChem CID10574044
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol
SMILESCN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30N2O6/c1-11(10-29-22-21(28)20(27)19(26)17(9-25)30-22)6-14-13-4-3-5-15-18(13)12(8-24-15)7-16(14)23-2/h3-6,8,14,16-17,19-28H,7,9-10H2,1-2H3/b11-6+/t14-,16-,17-,19-,20+,21-,22+/m1/s1
InChIKeyJHJSQYIVRGDFOO-WAGFEEKNSA-N
XLogP0.16
TPSA127.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10645557
(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
CID 11032594
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 11383983
(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
CID 3061865
2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 170690559
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11396365
(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008950
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol (CID 10574044) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol is CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol?
The InChIKey is JHJSQYIVRGDFOO-WAGFEEKNSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-11(10-29-22-21(28)20(27)19(26)17(9-25)30-22)6-14-13-4-3-5-15-18(13)12(8-24-15)7-16(14)23-2/h3-6,8,14,16-17,19-28H,7,9-10H2,1-2H3/b11-6+/t14-,16-,17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol has a molecular weight of 418.49 g/mol, XLogP of 0.16, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 10574044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).