[(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde

C27H23BrClNO7 — CID 162134320

IUPAC[(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cc(Cl)c(-c3ccc4c(c3)OC[C@@H](CO)O4)cc12.OC[C@@H]1COc2cc(Br)ccc2O1
InChIInChI=1S/C18H14ClNO4.C9H9BrO3/c19-15-5-16-14(11(7-21)6-20-16)4-13(15)10-1-2-17-18(3-10)23-9-12(8-22)24-17;10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-7,12,20,22H,8-9H2;1-3,7,11H,4-5H2/t12-;7-/m11/s1
InChIKeyZJBLAFVNJBBGJI-MNOCJHRFSA-N
MW588.84 g/mol
LogP5.01
Rot. Bonds4

About [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde

[(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde (PubChem CID 162134320) has the molecular formula C27H23BrClNO7 and a molecular weight of 588.84 g/mol. Its IUPAC name is [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name[(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde
PubChem CID162134320
Molecular FormulaC27H23BrClNO7
Molecular Weight588.84 g/mol
Exact Mass587.03
IUPAC Name[(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cc(Cl)c(-c3ccc4c(c3)OC[C@@H](CO)O4)cc12.OC[C@@H]1COc2cc(Br)ccc2O1
InChIInChI=1S/C18H14ClNO4.C9H9BrO3/c19-15-5-16-14(11(7-21)6-20-16)4-13(15)10-1-2-17-18(3-10)23-9-12(8-22)24-17;10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-7,12,20,22H,8-9H2;1-3,7,11H,4-5H2/t12-;7-/m11/s1
InChIKeyZJBLAFVNJBBGJI-MNOCJHRFSA-N
XLogP5.01
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde?
The IUPAC name of [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde (CID 162134320) is [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde?
The canonical SMILES for [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2cc(Cl)c(-c3ccc4c(c3)OC[C@@H](CO)O4)cc12.OC[C@@H]1COc2cc(Br)ccc2O1.
What is the InChIKey of [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde?
The InChIKey is ZJBLAFVNJBBGJI-MNOCJHRFSA-N. The full InChI is InChI=1S/C18H14ClNO4.C9H9BrO3/c19-15-5-16-14(11(7-21)6-20-16)4-13(15)10-1-2-17-18(3-10)23-9-12(8-22)24-17;10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-7,12,20,22H,8-9H2;1-3,7,11H,4-5H2/t12-;7-/m11/s1.
What are the key properties of [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde?
[(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde has a molecular weight of 588.84 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol;6-chloro-5-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 162134320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).