4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide

C39H42Cl2N3O9+ — CID 68820181

IUPAC4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide
SMILESCCN(Cc1ccc[n+](C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)C(=O)c1ccc(Cl)c(C2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1
InChIInChI=1S/C39H42Cl2N3O9/c1-5-42(18-22-7-6-14-43(19-22)37-35(48)34(47)33(46)32(21-45)53-37)36(49)23-9-12-29(41)27(15-23)39(2)28-16-25(40)10-13-30(28)44(38(39)50)20-24-8-11-26(51-3)17-31(24)52-4/h6-17,19,32-35,37,45-48H,5,18,20-21H2,1-4H3/q+1/t32-,33-,34+,35-,37?,39?/m1/s1
InChIKeyTZTUVXZRSBYTKC-DTKPCDTHSA-N
MW767.68 g/mol
LogP3.79
Rot. Bonds11

About 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide

4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide (PubChem CID 68820181) has the molecular formula C39H42Cl2N3O9+ and a molecular weight of 767.68 g/mol. Its IUPAC name is 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide
PubChem CID68820181
Molecular FormulaC39H42Cl2N3O9+
Molecular Weight767.68 g/mol
Exact Mass766.23
IUPAC Name4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide
SMILESCCN(Cc1ccc[n+](C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)C(=O)c1ccc(Cl)c(C2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1
InChIInChI=1S/C39H42Cl2N3O9/c1-5-42(18-22-7-6-14-43(19-22)37-35(48)34(47)33(46)32(21-45)53-37)36(49)23-9-12-29(41)27(15-23)39(2)28-16-25(40)10-13-30(28)44(38(39)50)20-24-8-11-26(51-3)17-31(24)52-4/h6-17,19,32-35,37,45-48H,5,18,20-21H2,1-4H3/q+1/t32-,33-,34+,35-,37?,39?/m1/s1
InChIKeyTZTUVXZRSBYTKC-DTKPCDTHSA-N
XLogP3.79
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.68
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide
CID 11664964
(2S,3R,4S,5R,6R)-3,4,5-triacetyl-6-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid bromide
CID 86760812
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 18752949
4-chloro-3-[1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N,N-diethylbenzamide
CID 18753022
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(2-pyridin-2-ylethyl)benzamide;hydrochloride
CID 18752965
5-chloro-3-[2-chloro-5-(2-methoxyethoxymethyl)phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one
CID 10208686
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-cyclohexylbenzamide
CID 18752941
5-chloro-3-[2-chloro-5-[(2R)-2-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one
CID 20610854
N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]phenyl]pyridine-3-carboxamide
CID 10303164
5-chloro-3-[2-chloro-5-(2-morpholin-4-ylethoxymethyl)phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one
CID 10303809
1-acetyl-N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]phenyl]-N-methylpyrrolidine-2-carboxamide
CID 18752943
4-chloro-3-[2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]ethyl]-N-(2-methoxyethyl)benzamide
CID 91108844

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide?
The IUPAC name of 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide (CID 68820181) is 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide is CCN(Cc1ccc[n+](C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)C(=O)c1ccc(Cl)c(C2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.
What is the InChIKey of 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide?
The InChIKey is TZTUVXZRSBYTKC-DTKPCDTHSA-N. The full InChI is InChI=1S/C39H42Cl2N3O9/c1-5-42(18-22-7-6-14-43(19-22)37-35(48)34(47)33(46)32(21-45)53-37)36(49)23-9-12-29(41)27(15-23)39(2)28-16-25(40)10-13-30(28)44(38(39)50)20-24-8-11-26(51-3)17-31(24)52-4/h6-17,19,32-35,37,45-48H,5,18,20-21H2,1-4H3/q+1/t32-,33-,34+,35-,37?,39?/m1/s1.
What are the key properties of 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide?
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide has a molecular weight of 767.68 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide is sourced from PubChem (CID 68820181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).