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

C23H17ClN4O — CID 44578019

IUPAC(5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H17ClN4O/c24-16-7-8-21-18(10-16)19(13-26-21)23(29)17-3-1-2-4-20(17)25-11-14-5-6-15-12-27-28-22(15)9-14/h1-10,12-13,25-26H,11H2,(H,27,28)
InChIKeyLEQPLDOZSPBNOQ-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.54
Rot. Bonds5

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

(5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone (PubChem CID 44578019) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone
PubChem CID44578019
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name(5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H17ClN4O/c24-16-7-8-21-18(10-16)19(13-26-21)23(29)17-3-1-2-4-20(17)25-11-14-5-6-15-12-27-28-22(15)9-14/h1-10,12-13,25-26H,11H2,(H,27,28)
InChIKeyLEQPLDOZSPBNOQ-UHFFFAOYSA-N
XLogP5.54
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.54
H-Bond Donors ≤ 53
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-(1H-indazol-6-ylmethylamino)phenyl]methanone?
The IUPAC name of (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone (CID 44578019) is (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone?
The canonical SMILES for (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone is O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone?
The InChIKey is LEQPLDOZSPBNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O/c24-16-7-8-21-18(10-16)19(13-26-21)23(29)17-3-1-2-4-20(17)25-11-14-5-6-15-12-27-28-22(15)9-14/h1-10,12-13,25-26H,11H2,(H,27,28).
What are the key properties of (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone?
(5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone has a molecular weight of 400.87 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-3-yl)-[2-(1H-indazol-6-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 44578019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).