5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane

C45H36Cl3FN6O4 — CID 157237867

About 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane

5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane (PubChem CID 157237867) has the molecular formula C45H36Cl3FN6O4 and a molecular weight of 850.18 g/mol. Its IUPAC name is 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane.

Molecular Properties

• Compound Name: 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane
• PubChem CID: 157237867
• Molecular Formula: C45H36Cl3FN6O4
• Molecular Weight: 850.18 g/mol
• Exact Mass: 848.18
• IUPAC Name: 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane
• SMILES: C.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(ccn2-c2ccc(Cl)cn2)c1.Fc1ccc(Cl)cn1.O=C(O)c1ccc2c(ccn2-c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C15H11ClN2O.C14H9ClN2O2.C10H9NO.C5H3ClFN.CH4/c1-10(19)11-2-4-14-12(8-11)6-7-18(14)15-5-3-13(16)9-17-15;15-11-2-4-13(16-8-11)17-6-5-9-7-10(14(18)19)1-3-12(9)17;1-7(12)8-2-3-10-9(6-8)4-5-11-10;6-4-1-2-5(7)8-3-4;/h2-9H,1H3;1-8H,(H,18,19);2-6,11H,1H3;1-3H;1H4
• InChIKey: AUVSXPQDFWZOPY-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 135.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.18
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane?

The IUPAC name of 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane (CID 157237867) is 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane.

What is the SMILES notation for 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane?

The canonical SMILES for 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane is C.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(ccn2-c2ccc(Cl)cn2)c1.Fc1ccc(Cl)cn1.O=C(O)c1ccc2c(ccn2-c2ccc(Cl)cn2)c1.

What is the InChIKey of 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane?

The InChIKey is AUVSXPQDFWZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O.C14H9ClN2O2.C10H9NO.C5H3ClFN.CH4/c1-10(19)11-2-4-14-12(8-11)6-7-18(14)15-5-3-13(16)9-17-15;15-11-2-4-13(16-8-11)17-6-5-9-7-10(14(18)19)1-3-12(9)17;1-7(12)8-2-3-10-9(6-8)4-5-11-10;6-4-1-2-5(7)8-3-4;/h2-9H,1H3;1-8H,(H,18,19);2-6,11H,1H3;1-3H;1H4.

What are the key properties of 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane?

5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane has a molecular weight of 850.18 g/mol, XLogP of 12.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoropyridine;1-(5-chloro-2-pyridinyl)indole-5-carboxylic acid;1-[1-(5-chloro-2-pyridinyl)indol-5-yl]ethanone;1-(1H-indol-5-yl)ethanone;methane is sourced from PubChem (CID 157237867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).