1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate

C24H24F4N2O2 — CID 23393744

IUPAC1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C24H24F4N2O2/c1-13-20(24(31)32-14(2)16-12-18(25)22(27)23(28)21(16)26)17-11-15(5-6-19(17)29-13)7-10-30-8-3-4-9-30/h5-6,11-12,14,29H,3-4,7-10H2,1-2H3
InChIKeyILMMIUSKKQVINY-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.59
Rot. Bonds6

About 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate

1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate (PubChem CID 23393744) has the molecular formula C24H24F4N2O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
PubChem CID23393744
Molecular FormulaC24H24F4N2O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C24H24F4N2O2/c1-13-20(24(31)32-14(2)16-12-18(25)22(27)23(28)21(16)26)17-11-15(5-6-19(17)29-13)7-10-30-8-3-4-9-30/h5-6,11-12,14,29H,3-4,7-10H2,1-2H3
InChIKeyILMMIUSKKQVINY-UHFFFAOYSA-N
XLogP5.59
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The IUPAC name of 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate (CID 23393744) is 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The canonical SMILES for 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate is Cc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The InChIKey is ILMMIUSKKQVINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O2/c1-13-20(24(31)32-14(2)16-12-18(25)22(27)23(28)21(16)26)17-11-15(5-6-19(17)29-13)7-10-30-8-3-4-9-30/h5-6,11-12,14,29H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrafluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 23393744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).