4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile

C17H12N6 — CID 135581128

IUPAC4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile
SMILES[H]/N=c1\c(C#N)nc2c3ccccc3[nH]c2n1-c1ccc(N)cc1
InChIInChI=1S/C17H12N6/c18-9-14-16(20)23(11-7-5-10(19)6-8-11)17-15(21-14)12-3-1-2-4-13(12)22-17/h1-8,20,22H,19H2/b20-16+
InChIKeyIIQANYUSQJMKAR-CAPFRKAQSA-N
MW300.33 g/mol
LogP2.44
Rot. Bonds1

About 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile

4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile (PubChem CID 135581128) has the molecular formula C17H12N6 and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile
PubChem CID135581128
Molecular FormulaC17H12N6
Molecular Weight300.33 g/mol
Exact Mass300.11
IUPAC Name4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile
SMILES[H]/N=c1\c(C#N)nc2c3ccccc3[nH]c2n1-c1ccc(N)cc1
InChIInChI=1S/C17H12N6/c18-9-14-16(20)23(11-7-5-10(19)6-8-11)17-15(21-14)12-3-1-2-4-13(12)22-17/h1-8,20,22H,19H2/b20-16+
InChIKeyIIQANYUSQJMKAR-CAPFRKAQSA-N
XLogP2.44
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile?
The IUPAC name of 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile (CID 135581128) is 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile.
What is the SMILES notation for 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile?
The canonical SMILES for 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile is [H]/N=c1\c(C#N)nc2c3ccccc3[nH]c2n1-c1ccc(N)cc1.
What is the InChIKey of 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile?
The InChIKey is IIQANYUSQJMKAR-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H12N6/c18-9-14-16(20)23(11-7-5-10(19)6-8-11)17-15(21-14)12-3-1-2-4-13(12)22-17/h1-8,20,22H,19H2/b20-16+.
What are the key properties of 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile?
4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile has a molecular weight of 300.33 g/mol, XLogP of 2.44, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-3-imino-5H-pyrazino[2,3-b]indole-2-carbonitrile is sourced from PubChem (CID 135581128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).