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Chemical ID: 4821774

COc1ccc(cc1)C(=O)NCC(=O)NN=C2c3ccccc3N(C2=O)CCCC#N

Chemical ID:

4821774

Name [?]:

N-[[1-(3-cyanopropyl)-2-oxo-indolin-3-ylidene]aminocarbamoylmethyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NCC(=O)NN=C2c3ccccc3N(C2=O)CCCC#N

InChi [?]:

InChI=1/C22H21N5O4/c1-31-16-10-8-15(9-11-16)21(29)24-14-19(28)25-26-20-17-6-2-3-7-18(17)27(22(20)30)13-5-4-12-23/h2-3,6-11H,4-5,13-14H2,1H3,(H,24,29)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,20,21,29,28,19,22,5,7,4,8,30,27,12,6,3,18,23,13,17,9,25,31,11,15,16,24,14,10,26,2/E:(8,9)(10,11)/rA:31nCOCCCCCCCONCCONNCCCCCCCNCOCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s24;s27;s28;s29;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₅O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1949
Area:	699.276
Solvation:	-7.28697
Coulombic:	-66.7125

Bond Count [?]

All:	33
Single:	22
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	419.433
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.1
LogP (Chemaxon):	1.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value