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Chemical ID: 7021446

Cc1ccc2c(c1)C(=NNC(=O)CCCCCNC(=O)c3ccccc3Br)C(=O)N2C

Chemical ID:

7021446

Name [?]:

2-bromo-N-[5-[(1,5-dimethyl-2-oxo-indolin-3-ylidene)aminocarbamoyl]pentyl]benzamide

SMILES [?]:

Cc1ccc2c(c1)C(=NNC(=O)CCCCCNC(=O)c3ccccc3Br)C(=O)N2C

InChi [?]:

InChI=1/C23H25BrN4O3/c1-15-11-12-19-17(14-15)21(23(31)28(19)2)27-26-20(29)10-4-3-7-13-25-22(30)16-8-5-6-9-18(16)24/h5-6,8-9,11-12,14H,3-4,7,10,13H2,1-2H3,(H,25,30)(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,31,15,14,23,24,16,22,25,13,3,4,17,7,2,21,6,26,5,11,8,19,28,27,18,10,9,30,12,20,29/rA:31nCCCCCCCCNNCOCCCCCNCOCCCCCCBrCONC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;s13;s14;s15;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s8;d28;s5s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅BrN₄O₃
All Atoms:	56
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3641
Area:	710.977
Solvation:	-4.41029
Coulombic:	-59.4155

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	485.374
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.64
LogP (Chemaxon):	3.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value