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Chemical ID: 7387543

CC1=CC2=NC(=O)C(=Cc3cn(c4c3cccc4)CCOc5ccccc5)C(=N)N2O1

Chemical ID:

7387543

Name [?]:

5-imino-8-methyl-4-[[1-(2-phenoxyethyl)indol-3-yl]methylene]-7-oxa-2,6-diazabicyclo[4.3.0]nona-1,8-dien-3-one

SMILES [?]:

CC1=CC2=NC(=O)C(=Cc3cn(c4c3cccc4)CCOc5ccccc5)C(=N)N2O1

InChi [?]:

InChI=1/C24H20N4O3/c1-16-13-22-26-24(29)20(23(25)28(22)31-16)14-17-15-27(21-10-6-5-9-19(17)21)11-12-30-18-7-3-2-4-8-18/h2-10,13-15,25H,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,16,17,23,27,15,18,19,20,3,9,11,2,10,22,14,8,13,4,28,6,29,5,12,30,7,21,31/E:(3,4)(7,8)/rA:31nCCCCNCOCCCCNCCCCCCCCOCCCCCCCNNO/rB:s1;d2;s3;d4;s5;d6;s6;w8;s9;d10;s11;s12;s10s13;d14;s15;d16;d13s17;s12;s19;s20;s21;s22;d23;s24;d25;d22s26;s8;w28;s4s28;s2s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₄O₃
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6591
Area:	637.452
Solvation:	-5.27721
Coulombic:	-47.2709

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	5
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	412.441
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.95
LogP (Chemaxon):	3.67

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

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Chemical Mix	Source	External ID	Descriptor	Value