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

C23H23N5O3 — CID 118735784

IUPAC(2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C23H23N5O3/c1-25-22(29)14-28-13-15(12-24)19-11-18(8-9-21(19)28)31-17-6-4-16(5-7-17)27-23(30)20-3-2-10-26-20/h4-9,11,13,20,26H,2-3,10,14H2,1H3,(H,25,29)(H,27,30)/t20-/m0/s1
InChIKeyAZGKYEZKYHOKCB-FQEVSTJZSA-N
MW417.47 g/mol
LogP2.74
Rot. Bonds6

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

(2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735784) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735784
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C23H23N5O3/c1-25-22(29)14-28-13-15(12-24)19-11-18(8-9-21(19)28)31-17-6-4-16(5-7-17)27-23(30)20-3-2-10-26-20/h4-9,11,13,20,26H,2-3,10,14H2,1H3,(H,25,29)(H,27,30)/t20-/m0/s1
InChIKeyAZGKYEZKYHOKCB-FQEVSTJZSA-N
XLogP2.74
TPSA108.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 118735784) is (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is CNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is AZGKYEZKYHOKCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-25-22(29)14-28-13-15(12-24)19-11-18(8-9-21(19)28)31-17-6-4-16(5-7-17)27-23(30)20-3-2-10-26-20/h4-9,11,13,20,26H,2-3,10,14H2,1H3,(H,25,29)(H,27,30)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-cyano-1-[2-(methylamino)-2-oxoethyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).