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

C34H34F3N3O4 — CID 68940397

IUPAC3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC1Cc2ccccc2N1CCCCc1c(C(=O)O)[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc12
InChIInChI=1S/C34H34F3N3O4/c1-21-19-22-7-2-3-11-29(22)40(21)14-5-4-8-27-26-10-6-9-25(30(26)38-31(27)33(42)43)24-13-12-23(20-28(24)34(35,36)37)32(41)39-15-17-44-18-16-39/h2-3,6-7,9-13,20-21,38H,4-5,8,14-19H2,1H3,(H,42,43)
InChIKeyCHSVYYAFZORYKW-UHFFFAOYSA-N
MW605.66 g/mol
LogP6.80
Rot. Bonds8

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

3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 68940397) has the molecular formula C34H34F3N3O4 and a molecular weight of 605.66 g/mol. Its IUPAC name is 3-[4-(2-methyl-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-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID68940397
Molecular FormulaC34H34F3N3O4
Molecular Weight605.66 g/mol
Exact Mass605.25
IUPAC Name3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC1Cc2ccccc2N1CCCCc1c(C(=O)O)[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc12
InChIInChI=1S/C34H34F3N3O4/c1-21-19-22-7-2-3-11-29(22)40(21)14-5-4-8-27-26-10-6-9-25(30(26)38-31(27)33(42)43)24-13-12-23(20-28(24)34(35,36)37)32(41)39-15-17-44-18-16-39/h2-3,6-7,9-13,20-21,38H,4-5,8,14-19H2,1H3,(H,42,43)
InChIKeyCHSVYYAFZORYKW-UHFFFAOYSA-N
XLogP6.80
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 56.80
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-methyl-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-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid (CID 68940397) is 3-[4-(2-methyl-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-methyl-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-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid is CC1Cc2ccccc2N1CCCCc1c(C(=O)O)[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc12.
What is the InChIKey of 3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is CHSVYYAFZORYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O4/c1-21-19-22-7-2-3-11-29(22)40(21)14-5-4-8-27-26-10-6-9-25(30(26)38-31(27)33(42)43)24-13-12-23(20-28(24)34(35,36)37)32(41)39-15-17-44-18-16-39/h2-3,6-7,9-13,20-21,38H,4-5,8,14-19H2,1H3,(H,42,43).
What are the key properties of 3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid?
3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 605.66 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68940397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).