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

C27H24N4O2 — CID 118735789

IUPAC(2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cn(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIInChI=1S/C27H24N4O2/c28-16-20-18-31(17-19-5-2-1-3-6-19)26-13-12-23(15-24(20)26)33-22-10-8-21(9-11-22)30-27(32)25-7-4-14-29-25/h1-3,5-6,8-13,15,18,25,29H,4,7,14,17H2,(H,30,32)/t25-/m0/s1
InChIKeyMGWKYNYHWPBCHJ-VWLOTQADSA-N
MW436.52 g/mol
LogP5.04
Rot. Bonds6

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

(2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735789) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735789
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cn(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIInChI=1S/C27H24N4O2/c28-16-20-18-31(17-19-5-2-1-3-6-19)26-13-12-23(15-24(20)26)33-22-10-8-21(9-11-22)30-27(32)25-7-4-14-29-25/h1-3,5-6,8-13,15,18,25,29H,4,7,14,17H2,(H,30,32)/t25-/m0/s1
InChIKeyMGWKYNYHWPBCHJ-VWLOTQADSA-N
XLogP5.04
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide (CID 118735789) is (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide is N#Cc1cn(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12.
What is the InChIKey of (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is MGWKYNYHWPBCHJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24N4O2/c28-16-20-18-31(17-19-5-2-1-3-6-19)26-13-12-23(15-24(20)26)33-22-10-8-21(9-11-22)30-27(32)25-7-4-14-29-25/h1-3,5-6,8-13,15,18,25,29H,4,7,14,17H2,(H,30,32)/t25-/m0/s1.
What are the key properties of (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1-benzyl-3-cyanoindol-5-yl)oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).