(2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

C24H27N5O2 — CID 118735785

IUPAC(2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C24H27N5O2/c1-28(2)12-13-29-16-17(15-25)21-14-20(9-10-23(21)29)31-19-7-5-18(6-8-19)27-24(30)22-4-3-11-26-22/h5-10,14,16,22,26H,3-4,11-13H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyPCYHYEFBTFIIEK-QFIPXVFZSA-N
MW417.51 g/mol
LogP3.56
Rot. Bonds7

About (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735785) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735785
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCN(C)CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C24H27N5O2/c1-28(2)12-13-29-16-17(15-25)21-14-20(9-10-23(21)29)31-19-7-5-18(6-8-19)27-24(30)22-4-3-11-26-22/h5-10,14,16,22,26H,3-4,11-13H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyPCYHYEFBTFIIEK-QFIPXVFZSA-N
XLogP3.56
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.56
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-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 118735785) is (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is CN(C)CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is PCYHYEFBTFIIEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28(2)12-13-29-16-17(15-25)21-14-20(9-10-23(21)29)31-19-7-5-18(6-8-19)27-24(30)22-4-3-11-26-22/h5-10,14,16,22,26H,3-4,11-13H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-cyano-1-[2-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.56, 7 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-(dimethylamino)ethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).