Chemical ID: 6018271

CCc1cccc2c1[nH]cc2C(CC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5)c6ccc(cc6)F
Chemical ID:
6018271
Name [?]:
1-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(4-fluorophenyl)-propan-1-one
SMILES [?]:
CCc1cccc2c1[nH]cc2C(CC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5)c6ccc(cc6)F
InChi [?]:
InChI=1/C31H32FN3O3/c1-2-22-4-3-5-25-27(18-33-31(22)25)26(23-7-9-24(32)10-8-23)17-30(36)35-14-12-34(13-15-35)19-21-6-11-28-29(16-21)38-20-37-28/h3-11,16,18,26,33H,2,12-15,17,19-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,5,4,6,24,33,37,34,36,25,18,20,17,21,28,13,10,22,30,23,3,32,35,7,12,11,26,27,14,8,38,9,19,16,15,31,29/E:(7,8)(9,10)(12,13)(14,15)/rA:38cCCCCCCCCNCCCCCONCCNCCCCCCCCCOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;s12;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H32FN3O3
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:12.9658
Area:758.086
Solvation:-5.98632
Coulombic:-53.0441
Bond Count [?]
All:43
Single:32
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:513.603
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.07
LogP (Chemaxon):5.92

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Descriptor Annotations

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