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Chemical ID: 4512991
Chemical ID:
4512991
Name [?]:
3-[3-[4-[(4-methoxyphenyl)-phenyl-methyl]piperazin-1-yl]propyl]-1H-indole
SMILES [?]:
COc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCc4c[nH]c5c4cccc5
InChi [?]:
InChI=1/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,31,32,23,11,15,24,30,33,5,7,4,8,22,18,20,17,21,26,10,6,25,3,29,28,9,27,19,16,2/E:(3,4)(8,9)(13,14)(15,16)(18,19)(20,21)/rA:33cCOCCCCCCCCCCCCCNCCNCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s9;s16;s17;s18;s19;s16s20;s19;s22;s23;s24;d25;s26;s27;s25s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N3O |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7205 |
Area: | 703.687 |
Solvation: | -3.8717 |
Coulombic: | -32.0067 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.592 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.2 |
LogP (Chemaxon): | 6.16 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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