3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C35H33FN4O4 — CID 11621302

IUPAC3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccccc5F)cnc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C35H33FN4O4/c36-27-9-5-4-8-25(27)30-20-37-29-18-23(11-13-28(29)38-30)34-33(22-6-2-1-3-7-22)26-12-10-24(35(42)43)19-31(26)40(34)21-32(41)39-14-16-44-17-15-39/h4-5,8-13,18-20,22H,1-3,6-7,14-17,21H2,(H,42,43)
InChIKeyYMPALVDNKRNNLD-UHFFFAOYSA-N
MW592.67 g/mol
LogP6.66
Rot. Bonds6

About 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 11621302) has the molecular formula C35H33FN4O4 and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID11621302
Molecular FormulaC35H33FN4O4
Molecular Weight592.67 g/mol
Exact Mass592.25
IUPAC Name3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccccc5F)cnc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C35H33FN4O4/c36-27-9-5-4-8-25(27)30-20-37-29-18-23(11-13-28(29)38-30)34-33(22-6-2-1-3-7-22)26-12-10-24(35(42)43)19-31(26)40(34)21-32(41)39-14-16-44-17-15-39/h4-5,8-13,18-20,22H,1-3,6-7,14-17,21H2,(H,42,43)
InChIKeyYMPALVDNKRNNLD-UHFFFAOYSA-N
XLogP6.66
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 11621302) is 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccccc5F)cnc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is YMPALVDNKRNNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O4/c36-27-9-5-4-8-25(27)30-20-37-29-18-23(11-13-28(29)38-30)34-33(22-6-2-1-3-7-22)26-12-10-24(35(42)43)19-31(26)40(34)21-32(41)39-14-16-44-17-15-39/h4-5,8-13,18-20,22H,1-3,6-7,14-17,21H2,(H,42,43).
What are the key properties of 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 592.67 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11621302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).