2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile

C29H22Cl2N2O5 — CID 126116030

IUPAC2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile
SMILESCC1(C)OC(=O)C([C@@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C29H22Cl2N2O5/c1-29(2)37-27(34)25(28(35)38-29)24(20-14-33-23-10-6-5-9-19(20)23)18-11-21(30)26(22(31)12-18)36-15-17-8-4-3-7-16(17)13-32/h3-12,14,24-25,33H,15H2,1-2H3/t24-/m0/s1
InChIKeyJOBOTUFPFNUFSH-DEOSSOPVSA-N
MW549.41 g/mol
LogP6.51
Rot. Bonds6

About 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126116030) has the molecular formula C29H22Cl2N2O5 and a molecular weight of 549.41 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile
PubChem CID126116030
Molecular FormulaC29H22Cl2N2O5
Molecular Weight549.41 g/mol
Exact Mass548.09
IUPAC Name2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile
SMILESCC1(C)OC(=O)C([C@@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1
InChIInChI=1S/C29H22Cl2N2O5/c1-29(2)37-27(34)25(28(35)38-29)24(20-14-33-23-10-6-5-9-19(20)23)18-11-21(30)26(22(31)12-18)36-15-17-8-4-3-7-16(17)13-32/h3-12,14,24-25,33H,15H2,1-2H3/t24-/m0/s1
InChIKeyJOBOTUFPFNUFSH-DEOSSOPVSA-N
XLogP6.51
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

5-[(R)-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126116226
5-[(R)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126117689
5-[(S)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126122855
5-[(R)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126124606
5-[(S)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126125231
5-[(R)-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126125224
5-[(S)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126128867
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
5-[(R)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126123748
5-[(S)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126119996
5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126126962
5-[(R)-(3,4-diethoxy-5-iodophenyl)-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126127448

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile (CID 126116030) is 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile is CC1(C)OC(=O)C([C@@H](c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)c2c[nH]c3ccccc23)C(=O)O1.
What is the InChIKey of 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is JOBOTUFPFNUFSH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5/c1-29(2)37-27(34)25(28(35)38-29)24(20-14-33-23-10-6-5-9-19(20)23)18-11-21(30)26(22(31)12-18)36-15-17-8-4-3-7-16(17)13-32/h3-12,14,24-25,33H,15H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile?
2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 549.41 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[(S)-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(1H-indol-3-yl)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126116030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).