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Chemical ID: 4975249

Chemical ID:

4975249

Name [?]:

2-(5-chloro-2-methoxy-phenyl)-1H-indole-3-carbaldehyde

SMILES [?]:

COc1ccc(cc1c2c(c3ccccc3[nH]2)C=O)Cl

InChi [?]:

InChI=1/C16H12ClNO2/c1-20-15-7-6-10(17)8-12(15)16-13(9-19)11-4-2-3-5-14(11)18-16/h2-9,18H,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,12,15,5,4,7,18,6,11,8,10,16,3,9,20,17,19,2/rA:20nCOCCCCCCCCCCCCCCNCOCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s10;d18;s6;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂ClNO₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.1981
Area:	463.002
Solvation:	-3.37694
Coulombic:	-27.2713

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	285.725
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.28
LogP (Chemaxon):	3.84

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