2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid

C22H19F3N2O3 — CID 67012190

IUPAC2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cc(NCCCC#Cc3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)30-18-8-5-15(6-9-18)4-2-1-3-11-26-17-7-10-19-16(12-21(28)29)14-27-20(19)13-17/h5-10,13-14,26-27H,1,3,11-12H2,(H,28,29)
InChIKeyUNLBCHONTVWNAD-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.94
Rot. Bonds7

About 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid

2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid (PubChem CID 67012190) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid
PubChem CID67012190
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cc(NCCCC#Cc3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C22H19F3N2O3/c23-22(24,25)30-18-8-5-15(6-9-18)4-2-1-3-11-26-17-7-10-19-16(12-21(28)29)14-27-20(19)13-17/h5-10,13-14,26-27H,1,3,11-12H2,(H,28,29)
InChIKeyUNLBCHONTVWNAD-UHFFFAOYSA-N
XLogP4.94
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid (CID 67012190) is 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid is O=C(O)Cc1c[nH]c2cc(NCCCC#Cc3ccc(OC(F)(F)F)cc3)ccc12.
What is the InChIKey of 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid?
The InChIKey is UNLBCHONTVWNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c23-22(24,25)30-18-8-5-15(6-9-18)4-2-1-3-11-26-17-7-10-19-16(12-21(28)29)14-27-20(19)13-17/h5-10,13-14,26-27H,1,3,11-12H2,(H,28,29).
What are the key properties of 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid?
2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid has a molecular weight of 416.40 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 67012190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).