N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine

C50H41BrN12 — CID 122689402

IUPACN-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine
SMILESCn1cc(-c2cc(CNc3cc(-c4ccc5ccn(C)c5c4)c4nccnc4c3)ccn2)cn1.Cn1ccc2ccc(-c3cc(NCc4ccnc(Br)c4)cc4nccnc34)cc21
InChIInChI=1S/C27H23N7.C23H18BrN5/c1-33-10-6-19-3-4-20(12-26(19)33)23-13-22(14-25-27(23)30-9-8-29-25)31-15-18-5-7-28-24(11-18)21-16-32-34(2)17-21;1-29-9-5-16-2-3-17(11-21(16)29)19-12-18(13-20-23(19)27-8-7-25-20)28-14-15-4-6-26-22(24)10-15/h3-14,16-17,31H,15H2,1-2H3;2-13,28H,14H2,1H3
InChIKeyNYALNIMSRZOULM-UHFFFAOYSA-N
MW889.87 g/mol
LogP10.75
Rot. Bonds9

About N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine

N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine (PubChem CID 122689402) has the molecular formula C50H41BrN12 and a molecular weight of 889.87 g/mol. Its IUPAC name is N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine
PubChem CID122689402
Molecular FormulaC50H41BrN12
Molecular Weight889.87 g/mol
Exact Mass888.28
IUPAC NameN-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine
SMILESCn1cc(-c2cc(CNc3cc(-c4ccc5ccn(C)c5c4)c4nccnc4c3)ccn2)cn1.Cn1ccc2ccc(-c3cc(NCc4ccnc(Br)c4)cc4nccnc34)cc21
InChIInChI=1S/C27H23N7.C23H18BrN5/c1-33-10-6-19-3-4-20(12-26(19)33)23-13-22(14-25-27(23)30-9-8-29-25)31-15-18-5-7-28-24(11-18)21-16-32-34(2)17-21;1-29-9-5-16-2-3-17(11-21(16)29)19-12-18(13-20-23(19)27-8-7-25-20)28-14-15-4-6-26-22(24)10-15/h3-14,16-17,31H,15H2,1-2H3;2-13,28H,14H2,1H3
InChIKeyNYALNIMSRZOULM-UHFFFAOYSA-N
XLogP10.75
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.87
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine?
The IUPAC name of N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine (CID 122689402) is N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine.
What is the SMILES notation for N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine?
The canonical SMILES for N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine is Cn1cc(-c2cc(CNc3cc(-c4ccc5ccn(C)c5c4)c4nccnc4c3)ccn2)cn1.Cn1ccc2ccc(-c3cc(NCc4ccnc(Br)c4)cc4nccnc34)cc21.
What is the InChIKey of N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine?
The InChIKey is NYALNIMSRZOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7.C23H18BrN5/c1-33-10-6-19-3-4-20(12-26(19)33)23-13-22(14-25-27(23)30-9-8-29-25)31-15-18-5-7-28-24(11-18)21-16-32-34(2)17-21;1-29-9-5-16-2-3-17(11-21(16)29)19-12-18(13-20-23(19)27-8-7-25-20)28-14-15-4-6-26-22(24)10-15/h3-14,16-17,31H,15H2,1-2H3;2-13,28H,14H2,1H3.
What are the key properties of N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine?
N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine has a molecular weight of 889.87 g/mol, XLogP of 10.75, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-pyridinyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoxalin-6-amine is sourced from PubChem (CID 122689402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).