1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone

C30H30ClNO6 — CID 53493807

IUPAC1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@]1(O)CC(=O)n1cc(Cl)c2ccccc21
InChIInChI=1S/C30H30ClNO6/c1-35-29-30(34,16-27(33)32-17-24(31)23-14-8-9-15-25(23)32)28(37-19-22-12-6-3-7-13-22)26(38-29)20-36-18-21-10-4-2-5-11-21/h2-15,17,26,28-29,34H,16,18-20H2,1H3/t26-,28-,29+,30-/m1/s1
InChIKeyNKDSXKZTERMMHN-BQEQVSEESA-N
MW536.02 g/mol
LogP5.23
Rot. Bonds10

About 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone

1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone (PubChem CID 53493807) has the molecular formula C30H30ClNO6 and a molecular weight of 536.02 g/mol. Its IUPAC name is 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone
PubChem CID53493807
Molecular FormulaC30H30ClNO6
Molecular Weight536.02 g/mol
Exact Mass535.18
IUPAC Name1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@]1(O)CC(=O)n1cc(Cl)c2ccccc21
InChIInChI=1S/C30H30ClNO6/c1-35-29-30(34,16-27(33)32-17-24(31)23-14-8-9-15-25(23)32)28(37-19-22-12-6-3-7-13-22)26(38-29)20-36-18-21-10-4-2-5-11-21/h2-15,17,26,28-29,34H,16,18-20H2,1H3/t26-,28-,29+,30-/m1/s1
InChIKeyNKDSXKZTERMMHN-BQEQVSEESA-N
XLogP5.23
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R,4R,5R)-2-methoxy-3-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 102327408
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide
CID 86711793
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
benzyl [(2R,3S,5R)-5-methoxy-4,4-dimethyl-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl] carbonate
CID 170293619
(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
(3R,4S,5R,6R)-3,4-dibenzyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol
CID 18664957
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone?
The IUPAC name of 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone (CID 53493807) is 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone?
The canonical SMILES for 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@]1(O)CC(=O)n1cc(Cl)c2ccccc21.
What is the InChIKey of 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone?
The InChIKey is NKDSXKZTERMMHN-BQEQVSEESA-N. The full InChI is InChI=1S/C30H30ClNO6/c1-35-29-30(34,16-27(33)32-17-24(31)23-14-8-9-15-25(23)32)28(37-19-22-12-6-3-7-13-22)26(38-29)20-36-18-21-10-4-2-5-11-21/h2-15,17,26,28-29,34H,16,18-20H2,1H3/t26-,28-,29+,30-/m1/s1.
What are the key properties of 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone?
1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone has a molecular weight of 536.02 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroindol-1-yl)-2-[(2S,3R,4R,5R)-3-hydroxy-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethanone is sourced from PubChem (CID 53493807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).