2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C31H32N4O2 — CID 41145284

IUPAC2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCCN2CCCC2)c2ccccc21
InChIInChI=1S/C31H32N4O2/c1-33-26-16-8-7-15-25(26)28(29(33)22-11-3-2-4-12-22)30-23-13-5-6-14-24(23)31(37)35(30)21-27(36)32-17-20-34-18-9-10-19-34/h2-8,11-16,30H,9-10,17-21H2,1H3,(H,32,36)/t30-/m0/s1
InChIKeyYPODBEIEOMFJRU-PMERELPUSA-N
MW492.62 g/mol
LogP4.60
Rot. Bonds7

About 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 41145284) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID41145284
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCCN2CCCC2)c2ccccc21
InChIInChI=1S/C31H32N4O2/c1-33-26-16-8-7-15-25(26)28(29(33)22-11-3-2-4-12-22)30-23-13-5-6-14-24(23)31(37)35(30)21-27(36)32-17-20-34-18-9-10-19-34/h2-8,11-16,30H,9-10,17-21H2,1H3,(H,32,36)/t30-/m0/s1
InChIKeyYPODBEIEOMFJRU-PMERELPUSA-N
XLogP4.60
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 41145284) is 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCCN2CCCC2)c2ccccc21.
What is the InChIKey of 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is YPODBEIEOMFJRU-PMERELPUSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-33-26-16-8-7-15-25(26)28(29(33)22-11-3-2-4-12-22)30-23-13-5-6-14-24(23)31(37)35(30)21-27(36)32-17-20-34-18-9-10-19-34/h2-8,11-16,30H,9-10,17-21H2,1H3,(H,32,36)/t30-/m0/s1.
What are the key properties of 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 492.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 41145284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).