(2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one

C14H18N2O — CID 121246461

IUPAC(2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one
SMILESCCC(=O)[C@H](CC1=CN=C2C=CC=CC12)NC
InChIInChI=1S/C14H18N2O/c1-3-14(17)13(15-2)8-10-9-16-12-7-5-4-6-11(10)12/h4-7,9,11,13,15H,3,8H2,1-2H3/t11?,13-/m0/s1
InChIKeyKIWLSVGBNGYKGS-YUZLPWPTSA-N
MW230.31 g/mol
LogP2.02
Rot. Bonds5

About (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one

(2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one (PubChem CID 121246461) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one
PubChem CID121246461
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one
SMILESCCC(=O)[C@H](CC1=CN=C2C=CC=CC12)NC
InChIInChI=1S/C14H18N2O/c1-3-14(17)13(15-2)8-10-9-16-12-7-5-4-6-11(10)12/h4-7,9,11,13,15H,3,8H2,1-2H3/t11?,13-/m0/s1
InChIKeyKIWLSVGBNGYKGS-YUZLPWPTSA-N
XLogP2.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one?
The IUPAC name of (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one (CID 121246461) is (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one.
What is the SMILES notation for (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one?
The canonical SMILES for (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one is CCC(=O)[C@H](CC1=CN=C2C=CC=CC12)NC.
What is the InChIKey of (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one?
The InChIKey is KIWLSVGBNGYKGS-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-14(17)13(15-2)8-10-9-16-12-7-5-4-6-11(10)12/h4-7,9,11,13,15H,3,8H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one?
(2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3aH-indol-3-yl)-2-(methylamino)pentan-3-one is sourced from PubChem (CID 121246461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).