3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid

C33H31BrF3N3O4 — CID 68935277

IUPAC3-[4-(5-bromo-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)cccc2c1CCCCN1CCc2cc(Br)ccc21
InChIInChI=1S/C33H31BrF3N3O4/c34-22-8-10-28-20(18-22)11-13-39(28)12-2-1-4-26-25-6-3-5-24(29(25)38-30(26)32(42)43)23-9-7-21(19-27(23)33(35,36)37)31(41)40-14-16-44-17-15-40/h3,5-10,18-19,38H,1-2,4,11-17H2,(H,42,43)
InChIKeyBKHOVKUPALXXSW-UHFFFAOYSA-N
MW670.53 g/mol
LogP7.17
Rot. Bonds8

About 3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid

3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 68935277) has the molecular formula C33H31BrF3N3O4 and a molecular weight of 670.53 g/mol. Its IUPAC name is 3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID68935277
Molecular FormulaC33H31BrF3N3O4
Molecular Weight670.53 g/mol
Exact Mass669.15
IUPAC Name3-[4-(5-bromo-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)cccc2c1CCCCN1CCc2cc(Br)ccc21
InChIInChI=1S/C33H31BrF3N3O4/c34-22-8-10-28-20(18-22)11-13-39(28)12-2-1-4-26-25-6-3-5-24(29(25)38-30(26)32(42)43)23-9-7-21(19-27(23)33(35,36)37)31(41)40-14-16-44-17-15-40/h3,5-10,18-19,38H,1-2,4,11-17H2,(H,42,43)
InChIKeyBKHOVKUPALXXSW-UHFFFAOYSA-N
XLogP7.17
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.53
LogP ≤ 57.17
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-(5-bromo-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-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid (CID 68935277) is 3-[4-(5-bromo-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-(5-bromo-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-(5-bromo-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)cccc2c1CCCCN1CCc2cc(Br)ccc21.
What is the InChIKey of 3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is BKHOVKUPALXXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrF3N3O4/c34-22-8-10-28-20(18-22)11-13-39(28)12-2-1-4-26-25-6-3-5-24(29(25)38-30(26)32(42)43)23-9-7-21(19-27(23)33(35,36)37)31(41)40-14-16-44-17-15-40/h3,5-10,18-19,38H,1-2,4,11-17H2,(H,42,43).
What are the key properties of 3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 670.53 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68935277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).