(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate

C22H20ClF3N2O4 — CID 140501041

IUPAC(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)OC(=O)C(F)(F)F)ccc12)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-12(27-11-19(29)13-3-2-4-16(23)8-13)7-15-10-28-18-9-14(5-6-17(15)18)20(30)32-21(31)22(24,25)26/h2-6,8-10,12,19,27-29H,7,11H2,1H3/t12-,19+/m1/s1
InChIKeyLJZLDPLIAFQVOI-BLVKFPJESA-N
MW468.86 g/mol
LogP4.32
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate

(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate (PubChem CID 140501041) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate
PubChem CID140501041
Molecular FormulaC22H20ClF3N2O4
Molecular Weight468.86 g/mol
Exact Mass468.11
IUPAC Name(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)OC(=O)C(F)(F)F)ccc12)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-12(27-11-19(29)13-3-2-4-16(23)8-13)7-15-10-28-18-9-14(5-6-17(15)18)20(30)32-21(31)22(24,25)26/h2-6,8-10,12,19,27-29H,7,11H2,1H3/t12-,19+/m1/s1
InChIKeyLJZLDPLIAFQVOI-BLVKFPJESA-N
XLogP4.32
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(pyridin-4-yl)-1H-indole-6-carboxylate
CID 44410730
6-chloro-5-[4-(oxan-2-yl)phenyl]-1H-indole-3-carboxylic acid
CID 89837093
(S)-4,6-Difluoro-5-(4-(tetrahydro-2H-pyran-2-yl)phenyl)-1H-indole-3-carboxylic Acid
CID 121396404
US10196354, Example 36B
CID 72943567
3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid
CID 49652010
1-(3-Chloro-phenyl)-2-[1-methyl-2-(6-methyl-1H-indol-3-yl)-ethylamino]-ethanol
CID 11221586
2-(5-chloro-6-(trifluoromethyl)-1H-indol-2-yl)-2-hydroxypropyl benzoate
CID 44419195
4,6-difluoro-5-[4-[(2R)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid
CID 137637206
N-[(1S,2R)-1-hydroxy-1-phenylpentan-2-yl]-1H-indole-6-carboxamide
CID 164612820
N-(1-hydroxy-1-phenylpentan-2-yl)-1H-indole-6-carboxamide
CID 164617068
Methyl 3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-6-carboxylate
CID 68283356
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 68283552

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate (CID 140501041) is (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate is C[C@H](Cc1c[nH]c2cc(C(=O)OC(=O)C(F)(F)F)ccc12)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate?
The InChIKey is LJZLDPLIAFQVOI-BLVKFPJESA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-12(27-11-19(29)13-3-2-4-16(23)8-13)7-15-10-28-18-9-14(5-6-17(15)18)20(30)32-21(31)22(24,25)26/h2-6,8-10,12,19,27-29H,7,11H2,1H3/t12-,19+/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate?
(2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate has a molecular weight of 468.86 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 140501041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).