3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole

C17H16Cl2N2 — CID 79437567

IUPAC3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole
SMILESCn1nc(CC(CCl)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C17H16Cl2N2/c1-21-17-9-5-3-7-14(17)16(20-21)10-12(11-18)13-6-2-4-8-15(13)19/h2-9,12H,10-11H2,1H3
InChIKeyNPGGDPABLASANX-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.79
Rot. Bonds4

About 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole

3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole (PubChem CID 79437567) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole.

Molecular Properties

Compound Name3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole
PubChem CID79437567
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole
SMILESCn1nc(CC(CCl)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C17H16Cl2N2/c1-21-17-9-5-3-7-14(17)16(20-21)10-12(11-18)13-6-2-4-8-15(13)19/h2-9,12H,10-11H2,1H3
InChIKeyNPGGDPABLASANX-UHFFFAOYSA-N
XLogP4.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole?
The IUPAC name of 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole (CID 79437567) is 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole.
What is the SMILES notation for 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole?
The canonical SMILES for 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole is Cn1nc(CC(CCl)c2ccccc2Cl)c2ccccc21.
What is the InChIKey of 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole?
The InChIKey is NPGGDPABLASANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c1-21-17-9-5-3-7-14(17)16(20-21)10-12(11-18)13-6-2-4-8-15(13)19/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole?
3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole has a molecular weight of 319.24 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(2-chlorophenyl)propyl]-1-methylindazole is sourced from PubChem (CID 79437567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).