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

C26H28N4O3 — CID 118735786

IUPAC(2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIInChI=1S/C26H28N4O3/c27-15-19-17-30(16-18-9-12-32-13-10-18)25-8-7-22(14-23(19)25)33-21-5-3-20(4-6-21)29-26(31)24-2-1-11-28-24/h3-8,14,17-18,24,28H,1-2,9-13,16H2,(H,29,31)/t24-/m0/s1
InChIKeyOIUUHNYUJDUUHX-DEOSSOPVSA-N
MW444.54 g/mol
LogP4.42
Rot. Bonds6

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

(2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735786) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735786
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIInChI=1S/C26H28N4O3/c27-15-19-17-30(16-18-9-12-32-13-10-18)25-8-7-22(14-23(19)25)33-21-5-3-20(4-6-21)29-26(31)24-2-1-11-28-24/h3-8,14,17-18,24,28H,1-2,9-13,16H2,(H,29,31)/t24-/m0/s1
InChIKeyOIUUHNYUJDUUHX-DEOSSOPVSA-N
XLogP4.42
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.42
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-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 118735786) is (2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is N#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12.
What is the InChIKey of (2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is OIUUHNYUJDUUHX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N4O3/c27-15-19-17-30(16-18-9-12-32-13-10-18)25-8-7-22(14-23(19)25)33-21-5-3-20(4-6-21)29-26(31)24-2-1-11-28-24/h3-8,14,17-18,24,28H,1-2,9-13,16H2,(H,29,31)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-cyano-1-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.42, 6 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-(oxan-4-ylmethyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).