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Chemical ID: 4720113

Chemical ID:

4720113

Name [?]:

3-dimethylamino-1-(1H-indol-3-yl)prop-2-en-1-one

SMILES [?]:

CN(C)C=CC(=O)c1c[nH]c2c1cccc2

InChi [?]:

InChI=1/C13H14N2O/c1-15(2)8-7-13(16)11-9-14-12-6-4-3-5-10(11)12/h3-9,14H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,14,15,13,16,5,4,9,12,8,11,6,10,2,7/E:(1,2)/rA:16nCNCCCCOCCNCCCCCC/rB:s1;s2;s2;w4;s5;d6;s6;d8;s9;s10;s8s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.63518
Area:	391.265
Solvation:	-2.14644
Coulombic:	-26.1534

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	214.263
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.5
LogP (Chemaxon):	2.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value