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

C22H22N4O2 — CID 118735778

IUPAC(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide
SMILESCCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C22H22N4O2/c1-2-26-14-15(13-23)19-12-18(9-10-21(19)26)28-17-7-5-16(6-8-17)25-22(27)20-4-3-11-24-20/h5-10,12,14,20,24H,2-4,11H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyNRMHBCGGABGTIL-FQEVSTJZSA-N
MW374.44 g/mol
LogP4.02
Rot. Bonds5

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

(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735778) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735778
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide
SMILESCCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C22H22N4O2/c1-2-26-14-15(13-23)19-12-18(9-10-21(19)26)28-17-7-5-16(6-8-17)25-22(27)20-4-3-11-24-20/h5-10,12,14,20,24H,2-4,11H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyNRMHBCGGABGTIL-FQEVSTJZSA-N
XLogP4.02
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide (CID 118735778) is (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide is CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is NRMHBCGGABGTIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-26-14-15(13-23)19-12-18(9-10-21(19)26)28-17-7-5-16(6-8-17)25-22(27)20-4-3-11-24-20/h5-10,12,14,20,24H,2-4,11H2,1H3,(H,25,27)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).