cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate

C20H23BrClNO7 — CID 166757391

IUPACcyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1O[C@@H](O)[C@@](O)(Br)[C@](O)(Cl)[C@@]1(O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23BrClNO7/c21-19(27)17(25)30-15(16(24)29-11-6-2-1-3-7-11)18(26,20(19,22)28)13-10-23-14-9-5-4-8-12(13)14/h4-5,8-11,15,17,23,25-28H,1-3,6-7H2/t15-,17-,18-,19+,20+/m1/s1
InChIKeyCUIUBTPOGPEPJU-XLSIIYIISA-N
MW504.76 g/mol
LogP1.96
Rot. Bonds3

About cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate

cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate (PubChem CID 166757391) has the molecular formula C20H23BrClNO7 and a molecular weight of 504.76 g/mol. Its IUPAC name is cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
PubChem CID166757391
Molecular FormulaC20H23BrClNO7
Molecular Weight504.76 g/mol
Exact Mass503.03
IUPAC Namecyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
SMILESO=C(OC1CCCCC1)[C@H]1O[C@@H](O)[C@@](O)(Br)[C@](O)(Cl)[C@@]1(O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23BrClNO7/c21-19(27)17(25)30-15(16(24)29-11-6-2-1-3-7-11)18(26,20(19,22)28)13-10-23-14-9-5-4-8-12(13)14/h4-5,8-11,15,17,23,25-28H,1-3,6-7H2/t15-,17-,18-,19+,20+/m1/s1
InChIKeyCUIUBTPOGPEPJU-XLSIIYIISA-N
XLogP1.96
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.76
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate with MolForge

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Related Compounds

azane;cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
CID 166757390
(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57166169
(2S,3R,4S,5S,6S)-6-[chloro(hydroxy)methyl]-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57265409
(2S)-2-(1H-indol-3-yl)pyrrolidine-2-carboxylic acid
CID 67713185
[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid
CID 174748431
tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
CID 57241004
cyclopentyl(1H-indol-3-yl)methanone
CID 14069740
3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
CID 130275153
2-ethyl-1-(1H-indol-3-yl)cyclohexane-1-carboxamide
CID 67283773
N-cyclopentyloxy-2-(1H-indol-3-yl)acetamide
CID 83202752
cyclopentyl 3-[10-(3-cyclopentyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
CID 155659985
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate?
The IUPAC name of cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate (CID 166757391) is cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate.
What is the SMILES notation for cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate?
The canonical SMILES for cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate is O=C(OC1CCCCC1)[C@H]1O[C@@H](O)[C@@](O)(Br)[C@](O)(Cl)[C@@]1(O)c1c[nH]c2ccccc12.
What is the InChIKey of cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate?
The InChIKey is CUIUBTPOGPEPJU-XLSIIYIISA-N. The full InChI is InChI=1S/C20H23BrClNO7/c21-19(27)17(25)30-15(16(24)29-11-6-2-1-3-7-11)18(26,20(19,22)28)13-10-23-14-9-5-4-8-12(13)14/h4-5,8-11,15,17,23,25-28H,1-3,6-7H2/t15-,17-,18-,19+,20+/m1/s1.
What are the key properties of cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate?
cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate has a molecular weight of 504.76 g/mol, XLogP of 1.96, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate is sourced from PubChem (CID 166757391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).