1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine

C28H33N3 — CID 163256578

IUPAC1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(C)cc(Cn2ccc3ccc(Nc4c(C(C)C)cccc4C(C)C)nc32)c1
InChIInChI=1S/C28H33N3/c1-18(2)24-8-7-9-25(19(3)4)27(24)29-26-11-10-23-12-13-31(28(23)30-26)17-22-15-20(5)14-21(6)16-22/h7-16,18-19H,17H2,1-6H3,(H,29,30)
InChIKeyJRLDCBOVLKXMAN-UHFFFAOYSA-N
MW411.59 g/mol
LogP7.69
Rot. Bonds6

About 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine

1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 163256578) has the molecular formula C28H33N3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine
PubChem CID163256578
Molecular FormulaC28H33N3
Molecular Weight411.59 g/mol
Exact Mass411.27
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(C)cc(Cn2ccc3ccc(Nc4c(C(C)C)cccc4C(C)C)nc32)c1
InChIInChI=1S/C28H33N3/c1-18(2)24-8-7-9-25(19(3)4)27(24)29-26-11-10-23-12-13-31(28(23)30-26)17-22-15-20(5)14-21(6)16-22/h7-16,18-19H,17H2,1-6H3,(H,29,30)
InChIKeyJRLDCBOVLKXMAN-UHFFFAOYSA-N
XLogP7.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine (CID 163256578) is 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine is Cc1cc(C)cc(Cn2ccc3ccc(Nc4c(C(C)C)cccc4C(C)C)nc32)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is JRLDCBOVLKXMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3/c1-18(2)24-8-7-9-25(19(3)4)27(24)29-26-11-10-23-12-13-31(28(23)30-26)17-22-15-20(5)14-21(6)16-22/h7-16,18-19H,17H2,1-6H3,(H,29,30).
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine?
1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 411.59 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-N-[2,6-di(propan-2-yl)phenyl]pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 163256578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).