3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid

C22H20ClF3N2O4 — CID 21098810

IUPAC3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-12(7-15-10-28-18-9-14(20(29)30)5-6-17(15)18)27-11-19(32-21(31)22(24,25)26)13-3-2-4-16(23)8-13/h2-6,8-10,12,19,27-28H,7,11H2,1H3,(H,29,30)/t12-,19+/m1/s1
InChIKeyMQBVNPVTWQDOFW-BLVKFPJESA-N
MW468.86 g/mol
LogP4.89
Rot. Bonds8

About 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid

3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid (PubChem CID 21098810) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid
PubChem CID21098810
Molecular FormulaC22H20ClF3N2O4
Molecular Weight468.86 g/mol
Exact Mass468.11
IUPAC Name3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-12(7-15-10-28-18-9-14(20(29)30)5-6-17(15)18)27-11-19(32-21(31)22(24,25)26)13-3-2-4-16(23)8-13/h2-6,8-10,12,19,27-28H,7,11H2,1H3,(H,29,30)/t12-,19+/m1/s1
InChIKeyMQBVNPVTWQDOFW-BLVKFPJESA-N
XLogP4.89
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid (CID 21098810) is 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid is C[C@H](Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid?
The InChIKey is MQBVNPVTWQDOFW-BLVKFPJESA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-12(7-15-10-28-18-9-14(20(29)30)5-6-17(15)18)27-11-19(32-21(31)22(24,25)26)13-3-2-4-16(23)8-13/h2-6,8-10,12,19,27-28H,7,11H2,1H3,(H,29,30)/t12-,19+/m1/s1.
What are the key properties of 3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid?
3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid has a molecular weight of 468.86 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 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-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 21098810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).