3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid

C22H22ClF3N2O5 — CID 69456222

IUPAC3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN2O3.C2HF3O2/c1-12(22-11-19(24)13-3-2-4-16(21)8-13)7-15-10-23-18-9-14(20(25)26)5-6-17(15)18;3-2(4,5)1(6)7/h2-6,8-10,12,19,22-24H,7,11H2,1H3,(H,25,26);(H,6,7)/t12-,19+;/m1./s1
InChIKeyFOOLVFBTWNRKLY-LHTCIHGGSA-N
MW486.87 g/mol
LogP4.41
Rot. Bonds7

About 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid

3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69456222) has the molecular formula C22H22ClF3N2O5 and a molecular weight of 486.87 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69456222
Molecular FormulaC22H22ClF3N2O5
Molecular Weight486.87 g/mol
Exact Mass486.12
IUPAC Name3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN2O3.C2HF3O2/c1-12(22-11-19(24)13-3-2-4-16(21)8-13)7-15-10-23-18-9-14(20(25)26)5-6-17(15)18;3-2(4,5)1(6)7/h2-6,8-10,12,19,22-24H,7,11H2,1H3,(H,25,26);(H,6,7)/t12-,19+;/m1./s1
InChIKeyFOOLVFBTWNRKLY-LHTCIHGGSA-N
XLogP4.41
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(R)-1-((R)-3-Chloro-phenyl)-2-[2-(1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 9927453
1-(3-Chloro-phenyl)-2-[2-(1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11324939
4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
CID 149762693
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890660
2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
CID 135675930
(R)-1-((S)-3-Chloro-phenyl)-2-[2-(1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11270069
(S)-1-((R)-3-Chloro-phenyl)-2-[2-(1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11270071
(S)-1-((S)-3-Chloro-phenyl)-2-[2-(1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11381882
6-Chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid
CID 86698571
3-chloro-4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
CID 166632314
US10196354, Example 36B
CID 72943567
3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid
CID 49652010

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69456222) is 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@H](Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](O)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FOOLVFBTWNRKLY-LHTCIHGGSA-N. The full InChI is InChI=1S/C20H21ClN2O3.C2HF3O2/c1-12(22-11-19(24)13-3-2-4-16(21)8-13)7-15-10-23-18-9-14(20(25)26)5-6-17(15)18;3-2(4,5)1(6)7/h2-6,8-10,12,19,22-24H,7,11H2,1H3,(H,25,26);(H,6,7)/t12-,19+;/m1./s1.
What are the key properties of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 486.87 g/mol, XLogP of 4.41, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69456222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).