3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole

C50H48BrNO5 — CID 69244545

IUPAC3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
SMILESCc1cccc2c1c(Cc1ccc(Br)cc1)cn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H48BrNO5/c1-36-15-14-24-44-46(36)42(29-37-25-27-43(51)28-26-37)30-52(44)50-49(56-34-41-22-12-5-13-23-41)48(55-33-40-20-10-4-11-21-40)47(54-32-39-18-8-3-9-19-39)45(57-50)35-53-31-38-16-6-2-7-17-38/h2-28,30,45,47-50H,29,31-35H2,1H3/t45-,47-,48+,49-,50-/m1/s1
InChIKeyLPJCJKUODKAYLS-FBEPPCAFSA-N
MW822.84 g/mol
LogP11.17
Rot. Bonds16

About 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole

3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole (PubChem CID 69244545) has the molecular formula C50H48BrNO5 and a molecular weight of 822.84 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
PubChem CID69244545
Molecular FormulaC50H48BrNO5
Molecular Weight822.84 g/mol
Exact Mass821.27
IUPAC Name3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
SMILESCc1cccc2c1c(Cc1ccc(Br)cc1)cn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H48BrNO5/c1-36-15-14-24-44-46(36)42(29-37-25-27-43(51)28-26-37)30-52(44)50-49(56-34-41-22-12-5-13-23-41)48(55-33-40-20-10-4-11-21-40)47(54-32-39-18-8-3-9-19-39)45(57-50)35-53-31-38-16-6-2-7-17-38/h2-28,30,45,47-50H,29,31-35H2,1H3/t45-,47-,48+,49-,50-/m1/s1
InChIKeyLPJCJKUODKAYLS-FBEPPCAFSA-N
XLogP11.17
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.84
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole with MolForge

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Related Compounds

3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
CID 58242640
1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
CID 87396646
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 87748609
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide
CID 10439370
(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 70039715
1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole
CID 69245115
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 70994926
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 20825256

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole (CID 69244545) is 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole is Cc1cccc2c1c(Cc1ccc(Br)cc1)cn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
The InChIKey is LPJCJKUODKAYLS-FBEPPCAFSA-N. The full InChI is InChI=1S/C50H48BrNO5/c1-36-15-14-24-44-46(36)42(29-37-25-27-43(51)28-26-37)30-52(44)50-49(56-34-41-22-12-5-13-23-41)48(55-33-40-20-10-4-11-21-40)47(54-32-39-18-8-3-9-19-39)45(57-50)35-53-31-38-16-6-2-7-17-38/h2-28,30,45,47-50H,29,31-35H2,1H3/t45-,47-,48+,49-,50-/m1/s1.
What are the key properties of 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole?
3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole has a molecular weight of 822.84 g/mol, XLogP of 11.17, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole is sourced from PubChem (CID 69244545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).