methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H30ClFN2O3 — CID 71209450

IUPACmethyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(ccn2Cc2ccc(Cl)cc2F)c1-c1ccc(C)cc1
InChIInChI=1S/C29H30ClFN2O3/c1-17-7-9-19(10-8-17)25-22-13-14-33(16-20-11-12-21(30)15-23(20)31)27(22)32-18(2)24(25)26(28(34)35-6)36-29(3,4)5/h7-15,26H,16H2,1-6H3
InChIKeyHEUDDNFWHBLKEJ-UHFFFAOYSA-N
MW509.02 g/mol
LogP7.19
Rot. Bonds6

About methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 71209450) has the molecular formula C29H30ClFN2O3 and a molecular weight of 509.02 g/mol. Its IUPAC name is methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID71209450
Molecular FormulaC29H30ClFN2O3
Molecular Weight509.02 g/mol
Exact Mass508.19
IUPAC Namemethyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(ccn2Cc2ccc(Cl)cc2F)c1-c1ccc(C)cc1
InChIInChI=1S/C29H30ClFN2O3/c1-17-7-9-19(10-8-17)25-22-13-14-33(16-20-11-12-21(30)15-23(20)31)27(22)32-18(2)24(25)26(28(34)35-6)36-29(3,4)5/h7-15,26H,16H2,1-6H3
InChIKeyHEUDDNFWHBLKEJ-UHFFFAOYSA-N
XLogP7.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 71209450) is methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2c(ccn2Cc2ccc(Cl)cc2F)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is HEUDDNFWHBLKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O3/c1-17-7-9-19(10-8-17)25-22-13-14-33(16-20-11-12-21(30)15-23(20)31)27(22)32-18(2)24(25)26(28(34)35-6)36-29(3,4)5/h7-15,26H,16H2,1-6H3.
What are the key properties of methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 509.02 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 71209450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).