1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate

C24H27FN2O2 — CID 10135265

IUPAC1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1cccc(F)c1
InChIInChI=1S/C24H27FN2O2/c1-16-23(24(28)29-17(2)19-6-5-7-20(25)15-19)21-14-18(8-9-22(21)26-16)10-13-27-11-3-4-12-27/h5-9,14-15,17,26H,3-4,10-13H2,1-2H3
InChIKeyFVFNKSNJEZHJDX-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.17
Rot. Bonds6

About 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate

1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate (PubChem CID 10135265) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
PubChem CID10135265
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1cccc(F)c1
InChIInChI=1S/C24H27FN2O2/c1-16-23(24(28)29-17(2)19-6-5-7-20(25)15-19)21-14-18(8-9-22(21)26-16)10-13-27-11-3-4-12-27/h5-9,14-15,17,26H,3-4,10-13H2,1-2H3
InChIKeyFVFNKSNJEZHJDX-UHFFFAOYSA-N
XLogP5.17
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The IUPAC name of 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate (CID 10135265) is 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The canonical SMILES for 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate is Cc1[nH]c2ccc(CCN3CCCC3)cc2c1C(=O)OC(C)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
The InChIKey is FVFNKSNJEZHJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-16-23(24(28)29-17(2)19-6-5-7-20(25)15-19)21-14-18(8-9-22(21)26-16)10-13-27-11-3-4-12-27/h5-9,14-15,17,26H,3-4,10-13H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate?
1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 10135265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).