4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C26H23F3N2O3 — CID 53321728

IUPAC4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILES[3H]c1cc2c(c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C26H23F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1/i2T
InChIKeyNWGQTCGHEGCTHV-IVHKAAJNSA-N
MW470.48 g/mol
LogP5.46
Rot. Bonds6

About 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 53321728) has the molecular formula C26H23F3N2O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID53321728
Molecular FormulaC26H23F3N2O3
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILES[3H]c1cc2c(c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C26H23F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1/i2T
InChIKeyNWGQTCGHEGCTHV-IVHKAAJNSA-N
XLogP5.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[4-(3-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
(S)-4-(1-(1-(3-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23634376
(S)-4-(1-(1-(3,5-dibromobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23660678
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23660680
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23660841
(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
(S)-4-(1-(1-(3,4-dichlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661189
(S)-4-(1-(1-(biphenyl-4-ylmethyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53317509
(S)-4-(1-(1-(4-methylbenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53323904
(S)-4-(1-(5-fluoro-1-(4-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53323050
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53325182
(S)-4-(1-(5-(trifluoromethyl)-1-(4-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53326475

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 53321728) is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is [3H]c1cc2c(c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is NWGQTCGHEGCTHV-IVHKAAJNSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1/i2T.
What are the key properties of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 470.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 53321728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).