(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one

C13H14N2O — CID 70834795

IUPAC(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
SMILESC=N[C@@H](Cc1c[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C13H14N2O/c1-9(16)13(14-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,2,7H2,1H3/t13-/m0/s1
InChIKeyUVBRZDDKEFSOOM-ZDUSSCGKSA-N
MW214.27 g/mol
LogP2.37
Rot. Bonds4

About (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one

(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one (PubChem CID 70834795) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
PubChem CID70834795
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
SMILESC=N[C@@H](Cc1c[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C13H14N2O/c1-9(16)13(14-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,2,7H2,1H3/t13-/m0/s1
InChIKeyUVBRZDDKEFSOOM-ZDUSSCGKSA-N
XLogP2.37
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
1-(3,5-diamino-4,5-dihydro-1H-pyrazol-4-yl)-3-(1H-indol-3-yl)-2-(methylideneamino)propan-1-one
CID 52953037
(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-methylprop-2-enamide
CID 175865098
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
1-(1H-indol-3-yl)-3-methylbut-3-en-2-amine
CID 130443458

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one?
The IUPAC name of (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one (CID 70834795) is (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one.
What is the SMILES notation for (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one?
The canonical SMILES for (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one is C=N[C@@H](Cc1c[nH]c2ccccc12)C(C)=O.
What is the InChIKey of (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one?
The InChIKey is UVBRZDDKEFSOOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9(16)13(14-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,2,7H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one?
(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one has a molecular weight of 214.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one is sourced from PubChem (CID 70834795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).