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Chemical ID: 6018205
Chemical ID:
6018205
Name [?]:
1-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propan-1-one
SMILES [?]:
COc1cc(cc(c1)OC)C(CC(=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4)c5c[nH]c6c5cccc6
InChi [?]:
InChI=1/C31H33N3O5/c1-36-23-14-22(15-24(16-23)37-2)26(27-18-32-28-6-4-3-5-25(27)28)17-31(35)34-11-9-33(10-12-34)19-21-7-8-29-30(13-21)39-20-38-29/h3-8,13-16,18,26,32H,9-12,17,19-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,37,38,36,39,23,24,17,19,16,20,27,4,6,8,12,32,21,29,22,5,3,7,35,11,31,34,25,26,13,33,18,15,14,2,9,30,28/E:(1,2)(9,10)(11,12)(14,15)(23,24)(36,37)/rA:39cCOCCCCCCOCCCCONCCNCCCCCCCCCOCOCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;s11;d31;s32;s33;s31s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33N3O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4182 |
Area: | 777.526 |
Solvation: | -8.01995 |
Coulombic: | -61.823 |
Bond Count [?]
All: | 44 |
Single: | 33 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 527.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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