Chemical ID: 5326971

CC(C)Oc1cccc(c1)n2c(nc3ccccc3c2=O)CCc4c[nH]c5c4cc(cc5)Br
Chemical ID:
5326971
Name [?]:
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-isopropoxyphenyl)-quinazolin-4-one
SMILES [?]:
CC(C)Oc1cccc(c1)n2c(nc3ccccc3c2=O)CCc4c[nH]c5c4cc(cc5)Br
InChi [?]:
InChI=1/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,16,7,8,6,18,15,23,31,32,22,29,10,25,2,24,30,9,5,19,28,27,14,12,20,33,26,13,11,21,4/E:(1,2)/rA:33nCCCOCCCCCCNCNCCCCCCCOCCCCNCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;s11s19;d20;s12;s22;s23;d24;s25;s26;s24s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H24BrN3O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.2346
Area:668.067
Solvation:-3.46703
Coulombic:-42.2403
Bond Count [?]
All:37
Single:25
Double:12
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:502.402
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.01
LogP (Chemaxon):6.52

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Descriptor Annotations

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