6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole

C16H13Cl2NO — CID 117178543

IUPAC6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole
SMILESCn1cc(COc2ccc(Cl)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C16H13Cl2NO/c1-19-9-11(15-7-4-13(18)8-16(15)19)10-20-14-5-2-12(17)3-6-14/h2-9H,10H2,1H3
InChIKeySOFCBJQDWJUQDY-UHFFFAOYSA-N
MW306.19 g/mol
LogP5.06
Rot. Bonds3

About 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole

6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole (PubChem CID 117178543) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole.

Molecular Properties

Compound Name6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole
PubChem CID117178543
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole
SMILESCn1cc(COc2ccc(Cl)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C16H13Cl2NO/c1-19-9-11(15-7-4-13(18)8-16(15)19)10-20-14-5-2-12(17)3-6-14/h2-9H,10H2,1H3
InChIKeySOFCBJQDWJUQDY-UHFFFAOYSA-N
XLogP5.06
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.19
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
O-[(6-chloro-1-methylindol-3-yl)methyl]hydroxylamine
CID 117196287
6-fluoro-1-methyl-3-[(4-methylphenoxy)methyl]indole
CID 117178524
6-chloro-1-methyl-3-(methylsulfanylmethyl)indole
CID 117178628
6-fluoro-1-methyl-3-(phenoxymethyl)indole
CID 117178420
4-[[6-(aminomethyl)-1-methylindol-3-yl]methoxy]phenol
CID 117178289
1-(6-chloro-1-methylindol-3-yl)-N-methylmethanamine
CID 22139039
5-chloro-1-methyl-3-(pyridin-3-yloxymethyl)indole
CID 117175188
2-(6-chloro-1-methylindol-3-yl)acetonitrile
CID 75355671
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
1-(6-chloro-1-methylindol-3-yl)-2-methylpropan-2-amine
CID 96900180
6-chloro-3-[(4-ethylphenyl)methyl]-1-methylindole
CID 58242497

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole?
The IUPAC name of 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole (CID 117178543) is 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole.
What is the SMILES notation for 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole?
The canonical SMILES for 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole is Cn1cc(COc2ccc(Cl)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole?
The InChIKey is SOFCBJQDWJUQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO/c1-19-9-11(15-7-4-13(18)8-16(15)19)10-20-14-5-2-12(17)3-6-14/h2-9H,10H2,1H3.
What are the key properties of 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole?
6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole has a molecular weight of 306.19 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-chlorophenoxy)methyl]-1-methylindole is sourced from PubChem (CID 117178543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).