2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate

C27H31N5O2 — CID 145185187

IUPAC2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C27H31N5O2/c1-5-27(2,3)34-26(33)32-13-9-20(17-32)30-21-15-22(25-23(16-21)28-10-11-29-25)19-7-6-18-8-12-31(4)24(18)14-19/h6-8,10-12,14-16,20,30H,5,9,13,17H2,1-4H3
InChIKeyQTXZJQYORIEBKH-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.60
Rot. Bonds5

About 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate

2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 145185187) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate
PubChem CID145185187
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C27H31N5O2/c1-5-27(2,3)34-26(33)32-13-9-20(17-32)30-21-15-22(25-23(16-21)28-10-11-29-25)19-7-6-18-8-12-31(4)24(18)14-19/h6-8,10-12,14-16,20,30H,5,9,13,17H2,1-4H3
InChIKeyQTXZJQYORIEBKH-UHFFFAOYSA-N
XLogP5.60
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide
CID 159349446
N-(1-acetylpiperidin-3-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxamide
CID 122690595
tert-butyl 4-[amino-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidine-1-carboxylate;8-(1-methylindol-6-yl)-N-[(3-methyltriazol-4-yl)-piperidin-4-ylmethyl]quinoxalin-6-amine;1-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-(3-methyltriazol-4-yl)methyl]piperidin-1-yl]ethanone
CID 161244179
N-(3,4-dihydro-2H-chromen-4-yl)-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 122689013
6-(cyclopentylamino)-8-(1-methylindol-6-yl)quinoxaline-2-carboxamide;propan-2-one
CID 145185179
N-[cyclohexyl(pyridin-3-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;N,N-diethyl-2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide
CID 158436803
1-[3-[[3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-2H-pyridin-1-yl]methyl]azetidin-1-yl]ethanone
CID 175860526
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]benzamide
CID 122690617
ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 145185125
methyl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-4-methylsulfonylbenzoate
CID 122690582
8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine
CID 122689414

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate (CID 145185187) is 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.
What is the InChIKey of 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is QTXZJQYORIEBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-27(2,3)34-26(33)32-13-9-20(17-32)30-21-15-22(25-23(16-21)28-10-11-29-25)19-7-6-18-8-12-31(4)24(18)14-19/h6-8,10-12,14-16,20,30H,5,9,13,17H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate?
2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145185187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).