(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate

C32H36F3N3O4 — CID 87836068

IUPAC(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate
SMILESCN1CCC(CCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)OC(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C32H36F3N3O4/c1-37-17-15-21(19-37)14-16-36-27(39)20-38-26-18-24(30(40)42-31(41)32(33,34)35)12-13-25(26)28(22-8-4-2-5-9-22)29(38)23-10-6-3-7-11-23/h3,6-7,10-13,18,21-22H,2,4-5,8-9,14-17,19-20H2,1H3,(H,36,39)
InChIKeyLUYKNFYFEMKSSU-UHFFFAOYSA-N
MW583.65 g/mol
LogP6.06
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate

(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate (PubChem CID 87836068) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate
PubChem CID87836068
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate
SMILESCN1CCC(CCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)OC(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C32H36F3N3O4/c1-37-17-15-21(19-37)14-16-36-27(39)20-38-26-18-24(30(40)42-31(41)32(33,34)35)12-13-25(26)28(22-8-4-2-5-9-22)29(38)23-10-6-3-7-11-23/h3,6-7,10-13,18,21-22H,2,4-5,8-9,14-17,19-20H2,1H3,(H,36,39)
InChIKeyLUYKNFYFEMKSSU-UHFFFAOYSA-N
XLogP6.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate (CID 87836068) is (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate is CN1CCC(CCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)OC(=O)C(F)(F)F)cc32)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate?
The InChIKey is LUYKNFYFEMKSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-37-17-15-21(19-37)14-16-36-27(39)20-38-26-18-24(30(40)42-31(41)32(33,34)35)12-13-25(26)28(22-8-4-2-5-9-22)29(38)23-10-6-3-7-11-23/h3,6-7,10-13,18,21-22H,2,4-5,8-9,14-17,19-20H2,1H3,(H,36,39).
What are the key properties of (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate?
(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate is sourced from PubChem (CID 87836068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).