8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine

C25H23N9 — CID 134497766

IUPAC8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIInChI=1S/C25H23N9/c1-32-9-6-16-4-5-17(10-22(16)32)20-11-19(12-21-25(20)27-8-7-26-21)30-24(18-13-29-33(2)15-18)23-14-28-31-34(23)3/h4-15,24,30H,1-3H3/t24-/m0/s1
InChIKeyAOQCJKDKTNETGZ-DEOSSOPVSA-N
MW449.52 g/mol
LogP3.85
Rot. Bonds5

About 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine

8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (PubChem CID 134497766) has the molecular formula C25H23N9 and a molecular weight of 449.52 g/mol. Its IUPAC name is 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
PubChem CID134497766
Molecular FormulaC25H23N9
Molecular Weight449.52 g/mol
Exact Mass449.21
IUPAC Name8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIInChI=1S/C25H23N9/c1-32-9-6-16-4-5-17(10-22(16)32)20-11-19(12-21-25(20)27-8-7-26-21)30-24(18-13-29-33(2)15-18)23-14-28-31-34(23)3/h4-15,24,30H,1-3H3/t24-/m0/s1
InChIKeyAOQCJKDKTNETGZ-DEOSSOPVSA-N
XLogP3.85
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The IUPAC name of 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (CID 134497766) is 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The canonical SMILES for 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is Cn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1.
What is the InChIKey of 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The InChIKey is AOQCJKDKTNETGZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23N9/c1-32-9-6-16-4-5-17(10-22(16)32)20-11-19(12-21-25(20)27-8-7-26-21)30-24(18-13-29-33(2)15-18)23-14-28-31-34(23)3/h4-15,24,30H,1-3H3/t24-/m0/s1.
What are the key properties of 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine has a molecular weight of 449.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylindol-6-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is sourced from PubChem (CID 134497766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).