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Chemical ID: 6127926
Chemical ID:
6127926
Name [?]:
N-[3-(1-benzylindol-3-yl)-1-methyl-propyl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
CC(CCc1cn(c2c1cccc2)Cc3ccccc3)NC(=O)c4cc(c(c(c4)OC)OC)OC
InChi [?]:
InChI=1/C29H32N2O4/c1-20(30-29(32)23-16-26(33-2)28(35-4)27(17-23)34-3)14-15-22-19-31(18-21-10-6-5-7-11-21)25-13-9-8-12-24(22)25/h5-13,16-17,19-20H,14-15,18H2,1-4H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,31,35,33,18,17,19,11,12,16,20,10,13,3,4,29,25,14,6,2,15,5,24,9,8,28,26,27,22,21,7,23,30,34,32/E:(2,3)(6,7)(10,11)(16,17)(26,27)(33,34)/rA:35cCCCCCCNCCCCCCCCCCCCCNCOCCCCCCOCOCOC/rB:s1;s2;s3;s4;d5;s6;s7;s5s8;d9;s10;d11;d8s12;s7;s14;s15;d16;s17;d18;d15s19;s2;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3141 |
Area: | 748.303 |
Solvation: | -7.39351 |
Coulombic: | -51.0087 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 472.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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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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