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Chemical ID: 3927946

Cc1ccc(cc1)NC(=O)CN2c3cc(ccc3OC(C2=O)(C)C)C(=O)N4CCc5c4cccc5

Chemical ID:

3927946

Name [?]:

2-(3-indolin-1-ylcarbonyl-8,8-dimethyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-N-(p-tolyl)acetamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CN2c3cc(ccc3OC(C2=O)(C)C)C(=O)N4CCc5c4cccc5

InChi [?]:

InChI=1/C28H27N3O4/c1-18-8-11-21(12-9-18)29-25(32)17-31-23-16-20(10-13-24(23)35-28(2,3)27(31)34)26(33)30-15-14-19-6-4-5-7-22(19)30/h4-13,16H,14-15,17H2,1-3H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,23,24,34,33,35,32,3,7,16,4,6,17,29,28,14,11,2,30,15,5,31,13,18,9,25,21,20,8,27,12,10,26,22,19/E:(2,3)(8,9)(11,12)/rA:35nCCCCCCCNCOCNCCCCCCOCCOCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;d21;s20;s20;s15;d25;s25;s27;s28;s29;s27s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₃O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1991
Area:	682.957
Solvation:	-4.87484
Coulombic:	-63.4911

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	469.532
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.57
LogP (Chemaxon):	3.7

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