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QGIQLILTZHJVFO-UHFFFAOYSA-N

C24H20Cl2N2O — CID 86699420

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(3-chlorophenyl)methyl]benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C24H20Cl2N2O/c25-20-6-2-4-17(13-20)11-16-3-1-5-18(12-16)24(29)27-10-9-19-15-28-23-8-7-21(26)14-22(19)23/h1-8,12-15,28H,9-11H2,(H,27,29)
InChIKeyQGIQLILTZHJVFO-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.04
Rot. Bonds6

About QGIQLILTZHJVFO-UHFFFAOYSA-N

QGIQLILTZHJVFO-UHFFFAOYSA-N (PubChem CID 86699420) has the molecular formula C24H20Cl2N2O and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(3-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound NameQGIQLILTZHJVFO-UHFFFAOYSA-N
PubChem CID86699420
Molecular FormulaC24H20Cl2N2O
Molecular Weight423.34 g/mol
Exact Mass422.10
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(3-chlorophenyl)methyl]benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C24H20Cl2N2O/c25-20-6-2-4-17(13-20)11-16-3-1-5-18(12-16)24(29)27-10-9-19-15-28-23-8-7-21(26)14-22(19)23/h1-8,12-15,28H,9-11H2,(H,27,29)
InChIKeyQGIQLILTZHJVFO-UHFFFAOYSA-N
XLogP6.04
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of QGIQLILTZHJVFO-UHFFFAOYSA-N?
The IUPAC name of QGIQLILTZHJVFO-UHFFFAOYSA-N (CID 86699420) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(3-chlorophenyl)methyl]benzamide.
What is the SMILES notation for QGIQLILTZHJVFO-UHFFFAOYSA-N?
The canonical SMILES for QGIQLILTZHJVFO-UHFFFAOYSA-N is O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2cccc(Cl)c2)c1.
What is the InChIKey of QGIQLILTZHJVFO-UHFFFAOYSA-N?
The InChIKey is QGIQLILTZHJVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O/c25-20-6-2-4-17(13-20)11-16-3-1-5-18(12-16)24(29)27-10-9-19-15-28-23-8-7-21(26)14-22(19)23/h1-8,12-15,28H,9-11H2,(H,27,29).
What are the key properties of QGIQLILTZHJVFO-UHFFFAOYSA-N?
QGIQLILTZHJVFO-UHFFFAOYSA-N has a molecular weight of 423.34 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for QGIQLILTZHJVFO-UHFFFAOYSA-N is sourced from PubChem (CID 86699420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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