1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine

C25H25Cl2N3O — CID 71157729

IUPAC1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCOc1nc(C(C)C)ccc1-c1nc2c(C)cn(Cc3c(Cl)cccc3Cl)c2cc1C
InChIInChI=1S/C25H25Cl2N3O/c1-14(2)21-10-9-17(25(28-21)31-5)23-15(3)11-22-24(29-23)16(4)12-30(22)13-18-19(26)7-6-8-20(18)27/h6-12,14H,13H2,1-5H3
InChIKeySGJPWGYOLLTHKP-UHFFFAOYSA-N
MW454.40 g/mol
LogP7.20
Rot. Bonds5

About 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine

1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 71157729) has the molecular formula C25H25Cl2N3O and a molecular weight of 454.40 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
PubChem CID71157729
Molecular FormulaC25H25Cl2N3O
Molecular Weight454.40 g/mol
Exact Mass453.14
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCOc1nc(C(C)C)ccc1-c1nc2c(C)cn(Cc3c(Cl)cccc3Cl)c2cc1C
InChIInChI=1S/C25H25Cl2N3O/c1-14(2)21-10-9-17(25(28-21)31-5)23-15(3)11-22-24(29-23)16(4)12-30(22)13-18-19(26)7-6-8-20(18)27/h6-12,14H,13H2,1-5H3
InChIKeySGJPWGYOLLTHKP-UHFFFAOYSA-N
XLogP7.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine (CID 71157729) is 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine is COc1nc(C(C)C)ccc1-c1nc2c(C)cn(Cc3c(Cl)cccc3Cl)c2cc1C.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is SGJPWGYOLLTHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O/c1-14(2)21-10-9-17(25(28-21)31-5)23-15(3)11-22-24(29-23)16(4)12-30(22)13-18-19(26)7-6-8-20(18)27/h6-12,14H,13H2,1-5H3.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine?
1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 454.40 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 71157729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).