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

C25H28N4O — CID 118735145

IUPAC(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C25H28N4O/c1-17(2)15-29-16-20(14-26)22-13-19(7-10-24(22)29)12-18-5-8-21(9-6-18)28-25(30)23-4-3-11-27-23/h5-10,13,16-17,23,27H,3-4,11-12,15H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyKFEALFUIWDTBKJ-QHCPKHFHSA-N
MW400.53 g/mol
LogP4.45
Rot. Bonds6

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

(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 118735145) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID118735145
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C25H28N4O/c1-17(2)15-29-16-20(14-26)22-13-19(7-10-24(22)29)12-18-5-8-21(9-6-18)28-25(30)23-4-3-11-27-23/h5-10,13,16-17,23,27H,3-4,11-12,15H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyKFEALFUIWDTBKJ-QHCPKHFHSA-N
XLogP4.45
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 118735145) is (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide is CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KFEALFUIWDTBKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O/c1-17(2)15-29-16-20(14-26)22-13-19(7-10-24(22)29)12-18-5-8-21(9-6-18)28-25(30)23-4-3-11-27-23/h5-10,13,16-17,23,27H,3-4,11-12,15H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).