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Chemical ID: 4610426

Chemical ID:

4610426

Name [?]:

ethyl 1-benzyl-5-methoxy-2-methyl-indole-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(n(c2c1cc(cc2)OC)Cc3ccccc3)C

InChi [?]:

InChI=1/C20H21NO3/c1-4-24-20(22)19-14(2)21(13-15-8-6-5-7-9-15)18-11-10-16(23-3)12-17(18)19/h5-12H,4,13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,16,2,21,20,22,19,23,13,14,11,17,7,18,12,10,9,6,4,8,5,15,3/E:(6,7)(8,9)/rA:24nCCOCOCCNCCCCCCOCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s12;s15;s8;s17;s18;d19;s20;d21;d18s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁NO₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.90561
Area:	540.435
Solvation:	-3.60526
Coulombic:	-34.1705

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	323.386
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.62
LogP (Chemaxon):	4.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value