3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide

C16H13ClN4O3 — CID 158760092

IUPAC3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC2=Nc3cc(Cl)c([N+](=O)[O-])cc3C2)c1
InChIInChI=1S/C16H13ClN4O3/c1-18-16(22)9-3-2-4-11(5-9)19-15-7-10-6-14(21(23)24)12(17)8-13(10)20-15/h2-6,8H,7H2,1H3,(H,18,22)(H,19,20)
InChIKeyLBRFUVUHHZXPPS-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.31
Rot. Bonds3

About 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide

3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide (PubChem CID 158760092) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide
PubChem CID158760092
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC2=Nc3cc(Cl)c([N+](=O)[O-])cc3C2)c1
InChIInChI=1S/C16H13ClN4O3/c1-18-16(22)9-3-2-4-11(5-9)19-15-7-10-6-14(21(23)24)12(17)8-13(10)20-15/h2-6,8H,7H2,1H3,(H,18,22)(H,19,20)
InChIKeyLBRFUVUHHZXPPS-UHFFFAOYSA-N
XLogP3.31
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide?
The IUPAC name of 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide (CID 158760092) is 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide?
The canonical SMILES for 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide is CNC(=O)c1cccc(NC2=Nc3cc(Cl)c([N+](=O)[O-])cc3C2)c1.
What is the InChIKey of 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide?
The InChIKey is LBRFUVUHHZXPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-18-16(22)9-3-2-4-11(5-9)19-15-7-10-6-14(21(23)24)12(17)8-13(10)20-15/h2-6,8H,7H2,1H3,(H,18,22)(H,19,20).
What are the key properties of 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide?
3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide has a molecular weight of 344.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-nitro-3H-indol-2-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 158760092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).