Chemical ID: 6012599

CCOc1ccc(cc1)CN(CCc2c[nH]c3c2cccc3)C(=O)CN(CCCOC)C(=O)CC(C)(C)C
Chemical ID:
6012599
Name [?]:
N-[[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-N-(3-methoxypropyl)-3,3-dimethyl-butanamide
SMILES [?]:
CCOc1ccc(cc1)CN(CCc2c[nH]c3c2cccc3)C(=O)CN(CCCOC)C(=O)CC(C)(C)C
InChi [?]:
InChI=1/C31H43N3O4/c1-6-38-26-14-12-24(13-15-26)22-34(18-16-25-21-32-28-11-8-7-10-27(25)28)30(36)23-33(17-9-19-37-5)29(35)20-31(2,3)4/h7-8,10-15,21,32H,6,9,16-20,22-23H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,37,38,31,2,20,21,28,19,22,6,8,5,9,13,27,12,29,34,15,10,25,7,14,4,18,17,32,23,35,16,26,11,33,24,30,3/E:(2,3,4)(12,13)(14,15)/rA:38nCCOCCCCCCCNCCCCNCCCCCCCOCNCCCOCCOCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s11;d23;s23;s25;s26;s27;s28;s29;s30;s26;d32;s32;s34;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H43N3O4
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:13.8574
Area:835.762
Solvation:-7.03662
Coulombic:-59.4146
Bond Count [?]
All:40
Single:31
Double:9
Rotors:17
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:521.691
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.26
LogP (Chemaxon):4.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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