ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5035003

Chemical ID:

5035003

Name [?]:

4-[2-(4-pyridyl)-1H-indol-3-yl]butan-1-amine

SMILES [?]:

c1ccc2c(c1)c(c([nH]2)c3ccncc3)CCCCN

InChi [?]:

InChI=1/C17H19N3/c18-10-4-3-6-15-14-5-1-2-7-16(14)20-17(15)13-8-11-19-12-9-13/h1-2,5,7-9,11-12,20H,3-4,6,10,18H2

InChi Info:

AuxInfo=1/0/N:1,2,17,18,6,16,3,11,15,19,12,14,10,5,7,4,8,20,13,9/E:(8,9)(11,12)/rA:20nCCCCCCCCNCCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s12;d13;d10s14;s7;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₃
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80767
Area:	480.79
Solvation:	-2.21208
Coulombic:	-29.2522

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	265.353
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.79
LogP (Chemaxon):	2.75

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value