2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole

C13H8Cl2N4O2 — CID 175965411

IUPAC2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole
SMILESCc1c(-c2nc(Cl)ncc2Cl)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H8Cl2N4O2/c1-6-8-4-7(19(20)21)2-3-10(8)17-11(6)12-9(14)5-16-13(15)18-12/h2-5,17H,1H3
InChIKeyMLKGKKITCDAFQP-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.15
Rot. Bonds2

About 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole

2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole (PubChem CID 175965411) has the molecular formula C13H8Cl2N4O2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole.

Molecular Properties

Compound Name2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole
PubChem CID175965411
Molecular FormulaC13H8Cl2N4O2
Molecular Weight323.14 g/mol
Exact Mass322.00
IUPAC Name2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole
SMILESCc1c(-c2nc(Cl)ncc2Cl)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H8Cl2N4O2/c1-6-8-4-7(19(20)21)2-3-10(8)17-11(6)12-9(14)5-16-13(15)18-12/h2-5,17H,1H3
InChIKeyMLKGKKITCDAFQP-UHFFFAOYSA-N
XLogP4.15
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-nitro-9H-carbazole
CID 58160212
3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
CID 156565776
1-chloro-6-nitro-9H-carbazole
CID 163637234
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
5-bromo-2-chloro-4-(2-methyl-5-nitrophenoxy)pyrimidine
CID 79075514
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
16-chloro-5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 14146970
2-(4-chlorophenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3822875
tert-butyl-[(3-chloro-5-nitro-1H-indol-2-yl)methoxy]-dimethylsilane
CID 23529504
2,5-dichloro-4-(2,6-dibromo-4-nitrophenoxy)pyrimidine
CID 79633381
7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline
CID 66651928

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole?
The IUPAC name of 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole (CID 175965411) is 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole.
What is the SMILES notation for 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole?
The canonical SMILES for 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole is Cc1c(-c2nc(Cl)ncc2Cl)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole?
The InChIKey is MLKGKKITCDAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O2/c1-6-8-4-7(19(20)21)2-3-10(8)17-11(6)12-9(14)5-16-13(15)18-12/h2-5,17H,1H3.
What are the key properties of 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole?
2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole has a molecular weight of 323.14 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole is sourced from PubChem (CID 175965411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).