[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

C29H28ClNO9 — CID 66608784

IUPAC[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
SMILESCOc1ccc(C(=O)c2ccccc2-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c(Cl)cccc32)c(OC)c1
InChIInChI=1S/C29H28ClNO9/c1-37-15-10-11-17(21(12-15)38-2)25(33)16-6-3-4-8-19(16)31-13-22(24-18(30)7-5-9-20(24)31)39-29-28(36)27(35)26(34)23(14-32)40-29/h3-13,23,26-29,32,34-36H,14H2,1-2H3/t23-,26+,27+,28-,29-/m1/s1
InChIKeyNAUXRZMQALVGKN-ZZSLVBTLSA-N
MW569.99 g/mol
LogP2.71
Rot. Bonds8

About [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

[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 (PubChem CID 66608784) has the molecular formula C29H28ClNO9 and a molecular weight of 569.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID66608784
Molecular FormulaC29H28ClNO9
Molecular Weight569.99 g/mol
Exact Mass569.15
IUPAC Name[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
SMILESCOc1ccc(C(=O)c2ccccc2-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c(Cl)cccc32)c(OC)c1
InChIInChI=1S/C29H28ClNO9/c1-37-15-10-11-17(21(12-15)38-2)25(33)16-6-3-4-8-19(16)31-13-22(24-18(30)7-5-9-20(24)31)39-29-28(36)27(35)26(34)23(14-32)40-29/h3-13,23,26-29,32,34-36H,14H2,1-2H3/t23-,26+,27+,28-,29-/m1/s1
InChIKeyNAUXRZMQALVGKN-ZZSLVBTLSA-N
XLogP2.71
TPSA139.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.99
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

[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
[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-[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
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
2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid
CID 118158326
[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] butanoate
CID 172641185
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl] dihydrogen phosphate
CID 66606986
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 162999931

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(=O)c2ccccc2-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c(Cl)cccc32)c(OC)c1.
What is the InChIKey of [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?
The InChIKey is NAUXRZMQALVGKN-ZZSLVBTLSA-N. The full InChI is InChI=1S/C29H28ClNO9/c1-37-15-10-11-17(21(12-15)38-2)25(33)16-6-3-4-8-19(16)31-13-22(24-18(30)7-5-9-20(24)31)39-29-28(36)27(35)26(34)23(14-32)40-29/h3-13,23,26-29,32,34-36H,14H2,1-2H3/t23-,26+,27+,28-,29-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 569.99 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 66608784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).