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

C20H26BrClN2O7 — CID 166757390

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

azane;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 166757390) has the molecular formula C20H26BrClN2O7 and a molecular weight of 521.79 g/mol. Its IUPAC name is azane;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 Name: azane;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: 166757390
• Molecular Formula: C20H26BrClN2O7
• Molecular Weight: 521.79 g/mol
• Exact Mass: 520.06
• IUPAC Name: azane;cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
• SMILES: N.O=C(OC1CCCCC1)[C@H]1O[C@@H](O)[C@@](O)(Br)[C@](O)(Cl)[C@@]1(O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C20H23BrClNO7.H3N/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;1H3/t15-,17-,18-,19+,20+;/m1./s1
• InChIKey: WCBYBHMFNXSMKX-WKCQRTOHSA-N
• XLogP: 2.12
• TPSA: 167.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.79
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;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 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) is azane;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 azane;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 azane;cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate is N.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 azane;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 WCBYBHMFNXSMKX-WKCQRTOHSA-N. The full InChI is InChI=1S/C20H23BrClNO7.H3N/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;1H3/t15-,17-,18-,19+,20+;/m1./s1.

What are the key properties of azane;cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate?

azane;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 521.79 g/mol, XLogP of 2.12, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;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 166757390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).