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Chemical ID: 7100130

Chemical ID:

7100130

Name [?]:

methyl 6-benzyloxy-1H-indole-2-carboxylate

SMILES [?]:

COC(=O)c1cc2ccc(cc2[nH]1)OCc3ccccc3

InChi [?]:

InChI=1/C17H15NO3/c1-20-17(19)16-9-13-7-8-14(10-15(13)18-16)21-11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,17,21,8,9,6,11,15,16,7,10,12,5,3,13,4,2,14/E:(3,4)(5,6)/rA:21nCOCOCCCCCCCCNOCCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s10;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₃
All Atoms:	36
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.94914
Area:	492.201
Solvation:	-3.35589
Coulombic:	-40.9264

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	281.306
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.75
LogP (Chemaxon):	3.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value