2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate

C22H14ClN2O3- — CID 18542383

IUPAC2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate
SMILESO=C([O-])Cc1c(C(=O)c2ccc(-c3cccnc3)cc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H15ClN2O3/c23-16-7-8-17-18(11-20(26)27)21(25-19(17)10-16)22(28)14-5-3-13(4-6-14)15-2-1-9-24-12-15/h1-10,12,25H,11H2,(H,26,27)/p-1
InChIKeyBFDZSIVADHPBDX-UHFFFAOYSA-M
MW389.82 g/mol
LogP3.41
Rot. Bonds5

About 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate

2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate (PubChem CID 18542383) has the molecular formula C22H14ClN2O3- and a molecular weight of 389.82 g/mol. Its IUPAC name is 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate
PubChem CID18542383
Molecular FormulaC22H14ClN2O3-
Molecular Weight389.82 g/mol
Exact Mass389.07
IUPAC Name2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate
SMILESO=C([O-])Cc1c(C(=O)c2ccc(-c3cccnc3)cc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H15ClN2O3/c23-16-7-8-17-18(11-20(26)27)21(25-19(17)10-16)22(28)14-5-3-13(4-6-14)15-2-1-9-24-12-15/h1-10,12,25H,11H2,(H,26,27)/p-1
InChIKeyBFDZSIVADHPBDX-UHFFFAOYSA-M
XLogP3.41
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate?
The IUPAC name of 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate (CID 18542383) is 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate?
The canonical SMILES for 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate is O=C([O-])Cc1c(C(=O)c2ccc(-c3cccnc3)cc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate?
The InChIKey is BFDZSIVADHPBDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15ClN2O3/c23-16-7-8-17-18(11-20(26)27)21(25-19(17)10-16)22(28)14-5-3-13(4-6-14)15-2-1-9-24-12-15/h1-10,12,25H,11H2,(H,26,27)/p-1.
What are the key properties of 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate?
2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate has a molecular weight of 389.82 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(4-pyridin-3-ylbenzoyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 18542383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).