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

C24H23ClF3N3O5 — CID 21098808

IUPAC2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)NCC(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClF3N3O5/c1-13(29-11-20(36-23(35)24(26,27)28)14-3-2-4-17(25)8-14)7-16-10-30-19-9-15(5-6-18(16)19)22(34)31-12-21(32)33/h2-6,8-10,13,20,29-30H,7,11-12H2,1H3,(H,31,34)(H,32,33)/t13-,20+/m1/s1
InChIKeyLGBBRHNFRKBLPL-XCLFUZPHSA-N
MW525.91 g/mol
LogP4.00
Rot. Bonds10

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

2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid (PubChem CID 21098808) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 g/mol. Its IUPAC name is 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid
PubChem CID21098808
Molecular FormulaC24H23ClF3N3O5
Molecular Weight525.91 g/mol
Exact Mass525.13
IUPAC Name2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid
SMILESC[C@H](Cc1c[nH]c2cc(C(=O)NCC(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClF3N3O5/c1-13(29-11-20(36-23(35)24(26,27)28)14-3-2-4-17(25)8-14)7-16-10-30-19-9-15(5-6-18(16)19)22(34)31-12-21(32)33/h2-6,8-10,13,20,29-30H,7,11-12H2,1H3,(H,31,34)(H,32,33)/t13-,20+/m1/s1
InChIKeyLGBBRHNFRKBLPL-XCLFUZPHSA-N
XLogP4.00
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.91
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid (CID 21098808) is 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid is C[C@H](Cc1c[nH]c2cc(C(=O)NCC(=O)O)ccc12)NC[C@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid?
The InChIKey is LGBBRHNFRKBLPL-XCLFUZPHSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5/c1-13(29-11-20(36-23(35)24(26,27)28)14-3-2-4-17(25)8-14)7-16-10-30-19-9-15(5-6-18(16)19)22(34)31-12-21(32)33/h2-6,8-10,13,20,29-30H,7,11-12H2,1H3,(H,31,34)(H,32,33)/t13-,20+/m1/s1.
What are the key properties of 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid?
2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid has a molecular weight of 525.91 g/mol, XLogP of 4.00, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 21098808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).