3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid

C33H32F3N3O4 — CID 68941704

IUPAC3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc2c1CCCCN1CCc2ccccc21
InChIInChI=1S/C33H32F3N3O4/c34-33(35,36)27-20-22(31(40)39-16-18-43-19-17-39)11-12-23(27)24-8-5-9-25-26(30(32(41)42)37-29(24)25)7-3-4-14-38-15-13-21-6-1-2-10-28(21)38/h1-2,5-6,8-12,20,37H,3-4,7,13-19H2,(H,41,42)
InChIKeyOZOMJNDLBBAVJI-UHFFFAOYSA-N
MW591.63 g/mol
LogP6.41
Rot. Bonds8

About 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid

3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 68941704) has the molecular formula C33H32F3N3O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID68941704
Molecular FormulaC33H32F3N3O4
Molecular Weight591.63 g/mol
Exact Mass591.23
IUPAC Name3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc2c1CCCCN1CCc2ccccc21
InChIInChI=1S/C33H32F3N3O4/c34-33(35,36)27-20-22(31(40)39-16-18-43-19-17-39)11-12-23(27)24-8-5-9-25-26(30(32(41)42)37-29(24)25)7-3-4-14-38-15-13-21-6-1-2-10-28(21)38/h1-2,5-6,8-12,20,37H,3-4,7,13-19H2,(H,41,42)
InChIKeyOZOMJNDLBBAVJI-UHFFFAOYSA-N
XLogP6.41
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid (CID 68941704) is 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc2c1CCCCN1CCc2ccccc21.
What is the InChIKey of 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is OZOMJNDLBBAVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O4/c34-33(35,36)27-20-22(31(40)39-16-18-43-19-17-39)11-12-23(27)24-8-5-9-25-26(30(32(41)42)37-29(24)25)7-3-4-14-38-15-13-21-6-1-2-10-28(21)38/h1-2,5-6,8-12,20,37H,3-4,7,13-19H2,(H,41,42).
What are the key properties of 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 591.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68941704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).