ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6821430

Chemical ID:

6821430

Name [?]:

benzyl 5-hydroxy-2-methyl-1-propyl-indole-3-carboxylate

SMILES [?]:

CCCn1c(c(c2c1ccc(c2)O)C(=O)OCc3ccccc3)C

InChi [?]:

InChI=1/C20H21NO3/c1-3-11-21-14(2)19(17-12-16(22)9-10-18(17)21)20(23)24-13-15-7-5-4-6-8-15/h4-10,12,22H,3,11,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,21,20,22,19,23,10,9,3,12,17,5,18,11,7,8,6,14,4,13,15,16/E:(5,6)(7,8)/rA:24nCCCNCCCCCCCCOCOOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s4s7;d8;s9;d10;d7s11;s11;s6;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁NO₃
All Atoms:	45
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9631
Area:	557.583
Solvation:	-2.97645
Coulombic:	-43.6142

Bond Count [?]

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

Chemical Properties

Molecular Weight:	323.386
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.65
LogP (Chemaxon):	4.56

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