methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate

C26H22N4O4S — CID 122690582

IUPACmethyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c1
InChIInChI=1S/C26H22N4O4S/c1-30-11-8-16-4-5-17(13-23(16)30)20-14-19(15-22-25(20)28-10-9-27-22)29-21-12-18(26(31)34-2)6-7-24(21)35(3,32)33/h4-15,29H,1-3H3
InChIKeyLBUXYRHPDNDGTN-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.72
Rot. Bonds5

About methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate

methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate (PubChem CID 122690582) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate
PubChem CID122690582
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Namemethyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c1
InChIInChI=1S/C26H22N4O4S/c1-30-11-8-16-4-5-17(13-23(16)30)20-14-19(15-22-25(20)28-10-9-27-22)29-21-12-18(26(31)34-2)6-7-24(21)35(3,32)33/h4-15,29H,1-3H3
InChIKeyLBUXYRHPDNDGTN-UHFFFAOYSA-N
XLogP4.72
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]benzamide
CID 122690617
8-(1-methylindol-6-yl)-N-(3-methylsulfinyl-2-pyridinyl)quinoxalin-6-amine
CID 145185389
8-(1-methylindol-6-yl)-N-[(2-methylpyrazol-3-yl)methyl]quinoxalin-6-amine
CID 122688976
8-(1-methylindol-6-yl)-N-(1-pyrazin-2-ylethyl)quinoxalin-6-amine
CID 122689287
N-(1-acetylpiperidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide
CID 122690595
8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine
CID 122689414
1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone
CID 175860526
2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate
CID 145185187
8-(3-ethylphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
CID 122690803
8-(1-methylindol-6-yl)-N-(1-pyridin-3-ylethyl)quinoxalin-6-amine
CID 122689144
7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 159012532
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122689360

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate?
The IUPAC name of methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate (CID 122690582) is methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c1.
What is the InChIKey of methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate?
The InChIKey is LBUXYRHPDNDGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-30-11-8-16-4-5-17(13-23(16)30)20-14-19(15-22-25(20)28-10-9-27-22)29-21-12-18(26(31)34-2)6-7-24(21)35(3,32)33/h4-15,29H,1-3H3.
What are the key properties of methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate?
methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate has a molecular weight of 486.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate is sourced from PubChem (CID 122690582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).