(5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone

C26H21N3O — CID 44577838

IUPAC(5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
SMILESCc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c2c1
InChIInChI=1S/C26H21N3O/c1-17-8-10-25-21(13-17)22(16-29-25)26(30)20-6-2-3-7-24(20)28-15-18-9-11-23-19(14-18)5-4-12-27-23/h2-14,16,28-29H,15H2,1H3
InChIKeyBRUBMANVVAQFHP-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.87
Rot. Bonds5

About (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone

(5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone (PubChem CID 44577838) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name(5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
PubChem CID44577838
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name(5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
SMILESCc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c2c1
InChIInChI=1S/C26H21N3O/c1-17-8-10-25-21(13-17)22(16-29-25)26(30)20-6-2-3-7-24(20)28-15-18-9-11-23-19(14-18)5-4-12-27-23/h2-14,16,28-29H,15H2,1H3
InChIKeyBRUBMANVVAQFHP-UHFFFAOYSA-N
XLogP5.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The IUPAC name of (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone (CID 44577838) is (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone.
What is the SMILES notation for (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The canonical SMILES for (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone is Cc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c2c1.
What is the InChIKey of (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The InChIKey is BRUBMANVVAQFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O/c1-17-8-10-25-21(13-17)22(16-29-25)26(30)20-6-2-3-7-24(20)28-15-18-9-11-23-19(14-18)5-4-12-27-23/h2-14,16,28-29H,15H2,1H3.
What are the key properties of (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
(5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone has a molecular weight of 391.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 44577838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).