(2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide

C22H23ClFN3O3 — CID 67428596

IUPAC(2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CC(F)CN1C1(c2ccccc2OC)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H23ClFN3O3/c1-3-25-20(28)18-11-14(24)12-27(18)22(15-6-4-5-7-19(15)30-2)16-10-13(23)8-9-17(16)26-21(22)29/h4-10,14,18H,3,11-12H2,1-2H3,(H,25,28)(H,26,29)/t14?,18-,22?/m0/s1
InChIKeyWPCHPHXAFRUGMI-PYGWLIJMSA-N
MW431.90 g/mol
LogP3.09
Rot. Bonds5

About (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide

(2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 67428596) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide
PubChem CID67428596
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name(2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CC(F)CN1C1(c2ccccc2OC)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H23ClFN3O3/c1-3-25-20(28)18-11-14(24)12-27(18)22(15-6-4-5-7-19(15)30-2)16-10-13(23)8-9-17(16)26-21(22)29/h4-10,14,18H,3,11-12H2,1-2H3,(H,25,28)(H,26,29)/t14?,18-,22?/m0/s1
InChIKeyWPCHPHXAFRUGMI-PYGWLIJMSA-N
XLogP3.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide (CID 67428596) is (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1CC(F)CN1C1(c2ccccc2OC)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WPCHPHXAFRUGMI-PYGWLIJMSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-3-25-20(28)18-11-14(24)12-27(18)22(15-6-4-5-7-19(15)30-2)16-10-13(23)8-9-17(16)26-21(22)29/h4-10,14,18H,3,11-12H2,1-2H3,(H,25,28)(H,26,29)/t14?,18-,22?/m0/s1.
What are the key properties of (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide?
(2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 67428596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).