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

C24H26N4O2 — CID 118735769

IUPAC(2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyOOGHGWKBJXQNEJ-QFIPXVFZSA-N
MW402.50 g/mol
LogP4.65
Rot. Bonds6

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

(2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735769) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735769
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1
InChIKeyOOGHGWKBJXQNEJ-QFIPXVFZSA-N
XLogP4.65
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.65
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-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 118735769) is (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is OOGHGWKBJXQNEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1.
What are the key properties of (2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-cyano-1-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 4.65, 6 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-(2-methylpropyl)indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).