[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate

C27H21F3N2O3 — CID 88552390

IUPAC[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
SMILESO=COc1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)21-6-4-18(5-7-21)16-32-15-12-19-2-1-3-23(24(19)32)25(34)31-26(13-14-26)20-8-10-22(11-9-20)35-17-33/h1-12,15,17H,13-14,16H2,(H,31,34)
InChIKeySKYTZCUGIDOIRS-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.66
Rot. Bonds7

About [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate

[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate (PubChem CID 88552390) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate.

Molecular Properties

Compound Name[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
PubChem CID88552390
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
SMILESO=COc1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)21-6-4-18(5-7-21)16-32-15-12-19-2-1-3-23(24(19)32)25(34)31-26(13-14-26)20-8-10-22(11-9-20)35-17-33/h1-12,15,17H,13-14,16H2,(H,31,34)
InChIKeySKYTZCUGIDOIRS-UHFFFAOYSA-N
XLogP5.66
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate?
The IUPAC name of [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate (CID 88552390) is [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate.
What is the SMILES notation for [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate?
The canonical SMILES for [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate is O=COc1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1.
What is the InChIKey of [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate?
The InChIKey is SKYTZCUGIDOIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c28-27(29,30)21-6-4-18(5-7-21)16-32-15-12-19-2-1-3-23(24(19)32)25(34)31-26(13-14-26)20-8-10-22(11-9-20)35-17-33/h1-12,15,17H,13-14,16H2,(H,31,34).
What are the key properties of [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate?
[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate has a molecular weight of 478.47 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate is sourced from PubChem (CID 88552390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).