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

C25H18ClN3O — CID 44577942

IUPAC(5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H18ClN3O/c26-18-8-10-24-20(13-18)21(15-29-24)25(30)19-5-1-2-6-23(19)28-14-16-7-9-22-17(12-16)4-3-11-27-22/h1-13,15,28-29H,14H2
InChIKeyYVOBRBCQPONPDW-UHFFFAOYSA-N
MW411.89 g/mol
LogP6.21
Rot. Bonds5

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

(5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone (PubChem CID 44577942) has the molecular formula C25H18ClN3O and a molecular weight of 411.89 g/mol. Its IUPAC name is (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
PubChem CID44577942
Molecular FormulaC25H18ClN3O
Molecular Weight411.89 g/mol
Exact Mass411.11
IUPAC Name(5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H18ClN3O/c26-18-8-10-24-20(13-18)21(15-29-24)25(30)19-5-1-2-6-23(19)28-14-16-7-9-22-17(12-16)4-3-11-27-22/h1-13,15,28-29H,14H2
InChIKeyYVOBRBCQPONPDW-UHFFFAOYSA-N
XLogP6.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 56.21
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-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The IUPAC name of (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone (CID 44577942) is (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The canonical SMILES for (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone is O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
The InChIKey is YVOBRBCQPONPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O/c26-18-8-10-24-20(13-18)21(15-29-24)25(30)19-5-1-2-6-23(19)28-14-16-7-9-22-17(12-16)4-3-11-27-22/h1-13,15,28-29H,14H2.
What are the key properties of (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone?
(5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone has a molecular weight of 411.89 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-3-yl)-[2-(quinolin-6-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 44577942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).