(2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

C29H25N5O3 — CID 118735788

IUPAC(2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN1Cc2cc(-n3cc(C#N)c4cc(Oc5ccc(NC(=O)[C@@H]6CCCN6)cc5)ccc43)ccc2C1=O
InChIInChI=1S/C29H25N5O3/c1-33-16-18-13-21(6-10-24(18)29(33)36)34-17-19(15-30)25-14-23(9-11-27(25)34)37-22-7-4-20(5-8-22)32-28(35)26-3-2-12-31-26/h4-11,13-14,17,26,31H,2-3,12,16H2,1H3,(H,32,35)/t26-/m0/s1
InChIKeyZHZRYPWKMPTDMQ-SANMLTNESA-N
MW491.55 g/mol
LogP4.57
Rot. Bonds5

About (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735788) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735788
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name(2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN1Cc2cc(-n3cc(C#N)c4cc(Oc5ccc(NC(=O)[C@@H]6CCCN6)cc5)ccc43)ccc2C1=O
InChIInChI=1S/C29H25N5O3/c1-33-16-18-13-21(6-10-24(18)29(33)36)34-17-19(15-30)25-14-23(9-11-27(25)34)37-22-7-4-20(5-8-22)32-28(35)26-3-2-12-31-26/h4-11,13-14,17,26,31H,2-3,12,16H2,1H3,(H,32,35)/t26-/m0/s1
InChIKeyZHZRYPWKMPTDMQ-SANMLTNESA-N
XLogP4.57
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 118735788) is (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is CN1Cc2cc(-n3cc(C#N)c4cc(Oc5ccc(NC(=O)[C@@H]6CCCN6)cc5)ccc43)ccc2C1=O.
What is the InChIKey of (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZHZRYPWKMPTDMQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H25N5O3/c1-33-16-18-13-21(6-10-24(18)29(33)36)34-17-19(15-30)25-14-23(9-11-27(25)34)37-22-7-4-20(5-8-22)32-28(35)26-3-2-12-31-26/h4-11,13-14,17,26,31H,2-3,12,16H2,1H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-cyano-1-(2-methyl-1-oxo-3H-isoindol-5-yl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).