2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine

C28H26N4O — CID 155544324

IUPAC2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
SMILESCN(C)c1ccc(-c2cc3cnc(Nc4cccc(Oc5ccccc5)c4)cc3n2C)cc1
InChIInChI=1S/C28H26N4O/c1-31(2)23-14-12-20(13-15-23)26-16-21-19-29-28(18-27(21)32(26)3)30-22-8-7-11-25(17-22)33-24-9-5-4-6-10-24/h4-19H,1-3H3,(H,29,30)
InChIKeySSKYWIRODZQNSI-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.84
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine

2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine (PubChem CID 155544324) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
PubChem CID155544324
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
SMILESCN(C)c1ccc(-c2cc3cnc(Nc4cccc(Oc5ccccc5)c4)cc3n2C)cc1
InChIInChI=1S/C28H26N4O/c1-31(2)23-14-12-20(13-15-23)26-16-21-19-29-28(18-27(21)32(26)3)30-22-8-7-11-25(17-22)33-24-9-5-4-6-10-24/h4-19H,1-3H3,(H,29,30)
InChIKeySSKYWIRODZQNSI-UHFFFAOYSA-N
XLogP6.84
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine (CID 155544324) is 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine is CN(C)c1ccc(-c2cc3cnc(Nc4cccc(Oc5ccccc5)c4)cc3n2C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
The InChIKey is SSKYWIRODZQNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-31(2)23-14-12-20(13-15-23)26-16-21-19-29-28(18-27(21)32(26)3)30-22-8-7-11-25(17-22)33-24-9-5-4-6-10-24/h4-19H,1-3H3,(H,29,30).
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine?
2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine has a molecular weight of 434.54 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-methyl-N-(3-phenoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 155544324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).