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

C25H25ClF3N3O5 — CID 21098830

IUPAC3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)NCCC(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClF3N3O5/c1-14(31-13-21(37-24(36)25(27,28)29)15-3-2-4-18(26)10-15)9-17-12-32-20-11-16(5-6-19(17)20)23(35)30-8-7-22(33)34/h2-6,10-12,14,21,31-32H,7-9,13H2,1H3,(H,30,35)(H,33,34)/t14-,21+/m1/s1
InChIKeyCOPACXWAKKFLGP-SZNDQCEHSA-N
MW539.94 g/mol
LogP4.39
Rot. Bonds11

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

3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid (PubChem CID 21098830) has the molecular formula C25H25ClF3N3O5 and a molecular weight of 539.94 g/mol. Its IUPAC name is 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid
PubChem CID21098830
Molecular FormulaC25H25ClF3N3O5
Molecular Weight539.94 g/mol
Exact Mass539.14
IUPAC Name3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)NCCC(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClF3N3O5/c1-14(31-13-21(37-24(36)25(27,28)29)15-3-2-4-18(26)10-15)9-17-12-32-20-11-16(5-6-19(17)20)23(35)30-8-7-22(33)34/h2-6,10-12,14,21,31-32H,7-9,13H2,1H3,(H,30,35)(H,33,34)/t14-,21+/m1/s1
InChIKeyCOPACXWAKKFLGP-SZNDQCEHSA-N
XLogP4.39
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.94
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid (CID 21098830) is 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid is C[C@H](Cc1c[nH]c2cc(C(=O)NCCC(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid?
The InChIKey is COPACXWAKKFLGP-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H25ClF3N3O5/c1-14(31-13-21(37-24(36)25(27,28)29)15-3-2-4-18(26)10-15)9-17-12-32-20-11-16(5-6-19(17)20)23(35)30-8-7-22(33)34/h2-6,10-12,14,21,31-32H,7-9,13H2,1H3,(H,30,35)(H,33,34)/t14-,21+/m1/s1.
What are the key properties of 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid?
3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid has a molecular weight of 539.94 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 21098830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).