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

C25H29N5O — CID 118735142

IUPAC(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C25H29N5O/c1-17(2)15-30-16-18(14-26)22-13-21(10-11-24(22)30)29(3)20-8-6-19(7-9-20)28-25(31)23-5-4-12-27-23/h6-11,13,16-17,23,27H,4-5,12,15H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyUCZWHTSRFTVJRI-QHCPKHFHSA-N
MW415.54 g/mol
LogP4.63
Rot. Bonds6

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

(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide (PubChem CID 118735142) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide
PubChem CID118735142
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C25H29N5O/c1-17(2)15-30-16-18(14-26)22-13-21(10-11-24(22)30)29(3)20-8-6-19(7-9-20)28-25(31)23-5-4-12-27-23/h6-11,13,16-17,23,27H,4-5,12,15H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyUCZWHTSRFTVJRI-QHCPKHFHSA-N
XLogP4.63
TPSA73.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.63
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]-methylamino]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide (CID 118735142) is (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide is CC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is UCZWHTSRFTVJRI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O/c1-17(2)15-30-16-18(14-26)22-13-21(10-11-24(22)30)29(3)20-8-6-19(7-9-20)28-25(31)23-5-4-12-27-23/h6-11,13,16-17,23,27H,4-5,12,15H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.63, 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]-methylamino]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).