3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid

C27H20F2N4O3 — CID 70645708

IUPAC3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ccc4c3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1
InChIInChI=1S/C27H20F2N4O3/c28-27(29)36-19-5-8-23-16(13-19)2-1-11-33(23)25-24(17-3-6-20-15(12-17)9-10-30-20)31-21-7-4-18(26(34)35)14-22(21)32-25/h3-10,12-14,27,30H,1-2,11H2,(H,34,35)
InChIKeyKDMNNCHADLRXTD-UHFFFAOYSA-N
MW486.48 g/mol
LogP6.16
Rot. Bonds5

About 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid

3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645708) has the molecular formula C27H20F2N4O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid
PubChem CID70645708
Molecular FormulaC27H20F2N4O3
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ccc4c3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1
InChIInChI=1S/C27H20F2N4O3/c28-27(29)36-19-5-8-23-16(13-19)2-1-11-33(23)25-24(17-3-6-20-15(12-17)9-10-30-20)31-21-7-4-18(26(34)35)14-22(21)32-25/h3-10,12-14,27,30H,1-2,11H2,(H,34,35)
InChIKeyKDMNNCHADLRXTD-UHFFFAOYSA-N
XLogP6.16
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid (CID 70645708) is 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4[nH]ccc4c3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1.
What is the InChIKey of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid?
The InChIKey is KDMNNCHADLRXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3/c28-27(29)36-19-5-8-23-16(13-19)2-1-11-33(23)25-24(17-3-6-20-15(12-17)9-10-30-20)31-21-7-4-18(26(34)35)14-22(21)32-25/h3-10,12-14,27,30H,1-2,11H2,(H,34,35).
What are the key properties of 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid?
3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid has a molecular weight of 486.48 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(1H-indol-5-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).