[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone

C29H27BrClNO9 — CID 174647294

IUPAC[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccccc2-n2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c(Cl)c(Br)ccc32)c(OC)c1
InChIInChI=1S/C29H27BrClNO9/c1-38-14-7-8-16(20(11-14)39-2)25(34)15-5-3-4-6-18(15)32-12-21(23-19(32)10-9-17(30)24(23)31)40-29-28(37)27(36)26(35)22(13-33)41-29/h3-12,22,26-29,33,35-37H,13H2,1-2H3/t22-,26+,27+,28-,29-/m0/s1
InChIKeyXDSOKJXJIDLQLM-MEGPWYFRSA-N
MW648.89 g/mol
LogP3.47
Rot. Bonds8

About [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone

[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 174647294) has the molecular formula C29H27BrClNO9 and a molecular weight of 648.89 g/mol. Its IUPAC name is [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
PubChem CID174647294
Molecular FormulaC29H27BrClNO9
Molecular Weight648.89 g/mol
Exact Mass647.06
IUPAC Name[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccccc2-n2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c(Cl)c(Br)ccc32)c(OC)c1
InChIInChI=1S/C29H27BrClNO9/c1-38-14-7-8-16(20(11-14)39-2)25(34)15-5-3-4-6-18(15)32-12-21(23-19(32)10-9-17(30)24(23)31)40-29-28(37)27(36)26(35)22(13-33)41-29/h3-12,22,26-29,33,35-37H,13H2,1-2H3/t22-,26+,27+,28-,29-/m0/s1
InChIKeyXDSOKJXJIDLQLM-MEGPWYFRSA-N
XLogP3.47
TPSA139.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.89
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[2-[4-chloro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 66608784
1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
CID 66608150
[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
CID 68628987
1-[2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
CID 66607407
2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 162908100
[2-[6-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(furan-2-yl)methanone
CID 66608048
N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 168830766
2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid
CID 118158326
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175

Frequently Asked Questions

What is the IUPAC name of [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone (CID 174647294) is [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2ccccc2-n2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c3c(Cl)c(Br)ccc32)c(OC)c1.
What is the InChIKey of [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is XDSOKJXJIDLQLM-MEGPWYFRSA-N. The full InChI is InChI=1S/C29H27BrClNO9/c1-38-14-7-8-16(20(11-14)39-2)25(34)15-5-3-4-6-18(15)32-12-21(23-19(32)10-9-17(30)24(23)31)40-29-28(37)27(36)26(35)22(13-33)41-29/h3-12,22,26-29,33,35-37H,13H2,1-2H3/t22-,26+,27+,28-,29-/m0/s1.
What are the key properties of [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone?
[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 648.89 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 174647294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).