[2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone

C27H24ClNO7 — CID 146279047

IUPAC[2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1O[C@@H]1[C@@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C27H24ClNO7/c28-16-10-11-17-19(12-16)29-13-21(17)35-25-24(32)22(14-30)36-27(33)26(25)34-20-9-5-4-8-18(20)23(31)15-6-2-1-3-7-15/h1-13,22,24-27,29-30,32-33H,14H2/t22-,24-,25+,26-,27-/m1/s1
InChIKeyIYRHALFYAWYRPJ-UIKHAHSZSA-N
MW509.94 g/mol
LogP3.32
Rot. Bonds7

About [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone

[2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone (PubChem CID 146279047) has the molecular formula C27H24ClNO7 and a molecular weight of 509.94 g/mol. Its IUPAC name is [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone
PubChem CID146279047
Molecular FormulaC27H24ClNO7
Molecular Weight509.94 g/mol
Exact Mass509.12
IUPAC Name[2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1O[C@@H]1[C@@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C27H24ClNO7/c28-16-10-11-17-19(12-16)29-13-21(17)35-25-24(32)22(14-30)36-27(33)26(25)34-20-9-5-4-8-18(20)23(31)15-6-2-1-3-7-15/h1-13,22,24-27,29-30,32-33H,14H2/t22-,24-,25+,26-,27-/m1/s1
InChIKeyIYRHALFYAWYRPJ-UIKHAHSZSA-N
XLogP3.32
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.94
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone?
The IUPAC name of [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone (CID 146279047) is [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone.
What is the SMILES notation for [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone?
The canonical SMILES for [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1O[C@@H]1[C@@H](Oc2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone?
The InChIKey is IYRHALFYAWYRPJ-UIKHAHSZSA-N. The full InChI is InChI=1S/C27H24ClNO7/c28-16-10-11-17-19(12-16)29-13-21(17)35-25-24(32)22(14-30)36-27(33)26(25)34-20-9-5-4-8-18(20)23(31)15-6-2-1-3-7-15/h1-13,22,24-27,29-30,32-33H,14H2/t22-,24-,25+,26-,27-/m1/s1.
What are the key properties of [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone?
[2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone has a molecular weight of 509.94 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R,4S,5R,6R)-4-[(6-chloro-1H-indol-3-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-phenylmethanone is sourced from PubChem (CID 146279047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).