(2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C25H30ClN3O4 — CID 69108302

IUPAC(2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCOc1cccc(C2(N3CCC[C@H]3C(=O)N(C)C)C(=O)Nc3ccc(Cl)cc32)c1OCC
InChIInChI=1S/C25H30ClN3O4/c1-5-32-21-11-7-9-17(22(21)33-6-2)25(29-14-8-10-20(29)23(30)28(3)4)18-15-16(26)12-13-19(18)27-24(25)31/h7,9,11-13,15,20H,5-6,8,10,14H2,1-4H3,(H,27,31)/t20-,25?/m0/s1
InChIKeyYGDQYNIEDZBLRA-JINQPTGOSA-N
MW471.99 g/mol
LogP3.89
Rot. Bonds7

About (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 69108302) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID69108302
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name(2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCOc1cccc(C2(N3CCC[C@H]3C(=O)N(C)C)C(=O)Nc3ccc(Cl)cc32)c1OCC
InChIInChI=1S/C25H30ClN3O4/c1-5-32-21-11-7-9-17(22(21)33-6-2)25(29-14-8-10-20(29)23(30)28(3)4)18-15-16(26)12-13-19(18)27-24(25)31/h7,9,11-13,15,20H,5-6,8,10,14H2,1-4H3,(H,27,31)/t20-,25?/m0/s1
InChIKeyYGDQYNIEDZBLRA-JINQPTGOSA-N
XLogP3.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 69108302) is (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is CCOc1cccc(C2(N3CCC[C@H]3C(=O)N(C)C)C(=O)Nc3ccc(Cl)cc32)c1OCC.
What is the InChIKey of (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is YGDQYNIEDZBLRA-JINQPTGOSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-5-32-21-11-7-9-17(22(21)33-6-2)25(29-14-8-10-20(29)23(30)28(3)4)18-15-16(26)12-13-19(18)27-24(25)31/h7,9,11-13,15,20H,5-6,8,10,14H2,1-4H3,(H,27,31)/t20-,25?/m0/s1.
What are the key properties of (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-3-(2,3-diethoxyphenyl)-2-oxo-1H-indol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 69108302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).