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

C26H21N3O2 — CID 44577878

IUPAC(6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c2c1
InChIInChI=1S/C26H21N3O2/c1-31-19-9-10-20-22(16-29-25(20)14-19)26(30)21-6-2-3-7-24(21)28-15-17-8-11-23-18(13-17)5-4-12-27-23/h2-14,16,28-29H,15H2,1H3
InChIKeyXBVLAXJXAJJUCF-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.57
Rot. Bonds6

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

(6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone (PubChem CID 44577878) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name(6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
PubChem CID44577878
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name(6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c2c1
InChIInChI=1S/C26H21N3O2/c1-31-19-9-10-20-22(16-29-25(20)14-19)26(30)21-6-2-3-7-24(21)28-15-17-8-11-23-18(13-17)5-4-12-27-23/h2-14,16,28-29H,15H2,1H3
InChIKeyXBVLAXJXAJJUCF-UHFFFAOYSA-N
XLogP5.57
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The IUPAC name of (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone (CID 44577878) is (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone.
What is the SMILES notation for (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The canonical SMILES for (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone is COc1ccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c2c1.
What is the InChIKey of (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The InChIKey is XBVLAXJXAJJUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-31-19-9-10-20-22(16-29-25(20)14-19)26(30)21-6-2-3-7-24(21)28-15-17-8-11-23-18(13-17)5-4-12-27-23/h2-14,16,28-29H,15H2,1H3.
What are the key properties of (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
(6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone has a molecular weight of 407.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 44577878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).