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Chemical ID: 4247827

Chemical ID:

4247827

Name [?]:

2-[2-(1H-indol-3-yl)ethylaminomethyl]-6-methoxy-phenol

SMILES [?]:

COc1cccc(c1O)CNCCc2c[nH]c3c2cccc3

InChi [?]:

InChI=1/C18H20N2O2/c1-22-17-8-4-5-14(18(17)21)11-19-10-9-13-12-20-16-7-3-2-6-15(13)16/h2-8,12,19-21H,9-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,21,5,6,19,22,4,13,12,10,15,14,7,18,17,3,8,11,16,9,2/rA:22nCOCCCCCCOCNCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s11;s12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₂O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.69763
Area:	516.901
Solvation:	-4.22491
Coulombic:	-44.5133

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	296.364
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.98
LogP (Chemaxon):	3.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value