methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

C31H24N6O3 — CID 5276826

IUPACmethyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIInChI=1S/C31H24N6O3/c1-40-31(39)27(17-20-18-34-22-9-3-2-8-21(20)22)37-30(38)19-12-13-23-26(16-19)36-29(25-11-5-7-15-33-25)28(35-23)24-10-4-6-14-32-24/h2-16,18,27,34H,17H2,1H3,(H,37,38)/t27-/m0/s1
InChIKeyQFEZXGKONPVCJX-MHZLTWQESA-N
MW528.57 g/mol
LogP4.75
Rot. Bonds7

About methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 5276826) has the molecular formula C31H24N6O3 and a molecular weight of 528.57 g/mol. Its IUPAC name is methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID5276826
Molecular FormulaC31H24N6O3
Molecular Weight528.57 g/mol
Exact Mass528.19
IUPAC Namemethyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIInChI=1S/C31H24N6O3/c1-40-31(39)27(17-20-18-34-22-9-3-2-8-21(20)22)37-30(38)19-12-13-23-26(16-19)36-29(25-11-5-7-15-33-25)28(35-23)24-10-4-6-14-32-24/h2-16,18,27,34H,17H2,1H3,(H,37,38)/t27-/m0/s1
InChIKeyQFEZXGKONPVCJX-MHZLTWQESA-N
XLogP4.75
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate (CID 5276826) is methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1.
What is the InChIKey of methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is QFEZXGKONPVCJX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H24N6O3/c1-40-31(39)27(17-20-18-34-22-9-3-2-8-21(20)22)37-30(38)19-12-13-23-26(16-19)36-29(25-11-5-7-15-33-25)28(35-23)24-10-4-6-14-32-24/h2-16,18,27,34H,17H2,1H3,(H,37,38)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 528.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 5276826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).