5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one

C27H24ClFN2O3 — CID 71234999

IUPAC5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCc1ccc(-c2c(C3OC(C)(C)OC3=O)c(C)nc3c2ccn3Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C27H24ClFN2O3/c1-15-5-7-17(8-6-15)23-20-11-12-31(14-18-9-10-19(28)13-21(18)29)25(20)30-16(2)22(23)24-26(32)34-27(3,4)33-24/h5-13,24H,14H2,1-4H3
InChIKeyDYSQGVOJMZFIDZ-UHFFFAOYSA-N
MW478.95 g/mol
LogP6.51
Rot. Bonds4

About 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one

5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 71234999) has the molecular formula C27H24ClFN2O3 and a molecular weight of 478.95 g/mol. Its IUPAC name is 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID71234999
Molecular FormulaC27H24ClFN2O3
Molecular Weight478.95 g/mol
Exact Mass478.15
IUPAC Name5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCc1ccc(-c2c(C3OC(C)(C)OC3=O)c(C)nc3c2ccn3Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C27H24ClFN2O3/c1-15-5-7-17(8-6-15)23-20-11-12-31(14-18-9-10-19(28)13-21(18)29)25(20)30-16(2)22(23)24-26(32)34-27(3,4)33-24/h5-13,24H,14H2,1-4H3
InChIKeyDYSQGVOJMZFIDZ-UHFFFAOYSA-N
XLogP6.51
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 71234999) is 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one is Cc1ccc(-c2c(C3OC(C)(C)OC3=O)c(C)nc3c2ccn3Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is DYSQGVOJMZFIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O3/c1-15-5-7-17(8-6-15)23-20-11-12-31(14-18-9-10-19(28)13-21(18)29)25(20)30-16(2)22(23)24-26(32)34-27(3,4)33-24/h5-13,24H,14H2,1-4H3.
What are the key properties of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 478.95 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 71234999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).