(2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C22H22ClN3O5 — CID 67431039

IUPAC(2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](O)CN1C1(c2ccc3c(c2)OCO3)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN3O5/c1-25(2)20(28)17-9-14(27)10-26(17)22(12-3-6-18-19(7-12)31-11-30-18)15-8-13(23)4-5-16(15)24-21(22)29/h3-8,14,17,27H,9-11H2,1-2H3,(H,24,29)/t14-,17+,22?/m1/s1
InChIKeyYGPBMRICACQTIQ-PXNBKEBRSA-N
MW443.89 g/mol
LogP1.79
Rot. Bonds3

About (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67431039) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID67431039
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name(2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@@H](O)CN1C1(c2ccc3c(c2)OCO3)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN3O5/c1-25(2)20(28)17-9-14(27)10-26(17)22(12-3-6-18-19(7-12)31-11-30-18)15-8-13(23)4-5-16(15)24-21(22)29/h3-8,14,17,27H,9-11H2,1-2H3,(H,24,29)/t14-,17+,22?/m1/s1
InChIKeyYGPBMRICACQTIQ-PXNBKEBRSA-N
XLogP1.79
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 67431039) is (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1C[C@@H](O)CN1C1(c2ccc3c(c2)OCO3)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is YGPBMRICACQTIQ-PXNBKEBRSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-25(2)20(28)17-9-14(27)10-26(17)22(12-3-6-18-19(7-12)31-11-30-18)15-8-13(23)4-5-16(15)24-21(22)29/h3-8,14,17,27H,9-11H2,1-2H3,(H,24,29)/t14-,17+,22?/m1/s1.
What are the key properties of (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 443.89 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(1,3-benzodioxol-5-yl)-5-chloro-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67431039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).