4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide

C18H16N6O — CID 161183208

IUPAC4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide
SMILESN#Cc1ccc(N)c2cc[nH]c12.NC(=O)c1ccc(N)c2cc[nH]c12
InChIInChI=1S/C9H9N3O.C9H7N3/c10-7-2-1-6(9(11)13)8-5(7)3-4-12-8;10-5-6-1-2-8(11)7-3-4-12-9(6)7/h1-4,12H,10H2,(H2,11,13);1-4,12H,11H2
InChIKeyUSTAMYGYKSQXEC-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.47
Rot. Bonds1

About 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide

4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide (PubChem CID 161183208) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide
PubChem CID161183208
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide
SMILESN#Cc1ccc(N)c2cc[nH]c12.NC(=O)c1ccc(N)c2cc[nH]c12
InChIInChI=1S/C9H9N3O.C9H7N3/c10-7-2-1-6(9(11)13)8-5(7)3-4-12-8;10-5-6-1-2-8(11)7-3-4-12-9(6)7/h1-4,12H,10H2,(H2,11,13);1-4,12H,11H2
InChIKeyUSTAMYGYKSQXEC-UHFFFAOYSA-N
XLogP2.47
TPSA150.50 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide?
The IUPAC name of 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide (CID 161183208) is 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide.
What is the SMILES notation for 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide?
The canonical SMILES for 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide is N#Cc1ccc(N)c2cc[nH]c12.NC(=O)c1ccc(N)c2cc[nH]c12.
What is the InChIKey of 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide?
The InChIKey is USTAMYGYKSQXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.C9H7N3/c10-7-2-1-6(9(11)13)8-5(7)3-4-12-8;10-5-6-1-2-8(11)7-3-4-12-9(6)7/h1-4,12H,10H2,(H2,11,13);1-4,12H,11H2.
What are the key properties of 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide?
4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide has a molecular weight of 332.37 g/mol, XLogP of 2.47, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1H-indole-7-carbonitrile;4-amino-1H-indole-7-carboxamide is sourced from PubChem (CID 161183208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).