7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline

C18H12ClN3O2 — CID 66651928

IUPAC7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H12ClN3O2/c1-10-18(15-9-12(22(23)24)3-5-16(15)21-10)14-6-7-20-17-8-11(19)2-4-13(14)17/h2-9,21H,1H3
InChIKeyQOPXQEVEVVIPJJ-UHFFFAOYSA-N
MW337.77 g/mol
LogP5.25
Rot. Bonds2

About 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline

7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline (PubChem CID 66651928) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline.

Molecular Properties

Compound Name7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline
PubChem CID66651928
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H12ClN3O2/c1-10-18(15-9-12(22(23)24)3-5-16(15)21-10)14-6-7-20-17-8-11(19)2-4-13(14)17/h2-9,21H,1H3
InChIKeyQOPXQEVEVVIPJJ-UHFFFAOYSA-N
XLogP5.25
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.77
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline?
The IUPAC name of 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline (CID 66651928) is 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline.
What is the SMILES notation for 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline?
The canonical SMILES for 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline is Cc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline?
The InChIKey is QOPXQEVEVVIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c1-10-18(15-9-12(22(23)24)3-5-16(15)21-10)14-6-7-20-17-8-11(19)2-4-13(14)17/h2-9,21H,1H3.
What are the key properties of 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline?
7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline has a molecular weight of 337.77 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline is sourced from PubChem (CID 66651928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).