1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone

C15H18ClNO2 — CID 82269414

IUPAC1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone
SMILESCCCCn1c(Cl)c(C(C)=O)c2cccc(OC)c21
InChIInChI=1S/C15H18ClNO2/c1-4-5-9-17-14-11(7-6-8-12(14)19-3)13(10(2)18)15(17)16/h6-8H,4-5,9H2,1-3H3
InChIKeyISKIBXUWCNMVKP-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.31
Rot. Bonds5

About 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone

1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone (PubChem CID 82269414) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone
PubChem CID82269414
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone
SMILESCCCCn1c(Cl)c(C(C)=O)c2cccc(OC)c21
InChIInChI=1S/C15H18ClNO2/c1-4-5-9-17-14-11(7-6-8-12(14)19-3)13(10(2)18)15(17)16/h6-8H,4-5,9H2,1-3H3
InChIKeyISKIBXUWCNMVKP-UHFFFAOYSA-N
XLogP4.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-7-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82269421
1-[2-chloro-1-(2-methoxyethyl)-7-methylindol-3-yl]ethanone
CID 82268678
1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
1-(3-chloro-7-methoxy-1-methylindol-2-yl)ethanone
CID 115042358
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
1-(2,7-dichloro-1-methylindol-3-yl)ethanone
CID 82269332
2-chloro-7-methyl-1-propylindole-3-carboxylic acid
CID 82268650
(1-butyl-2,7-dichloroindol-3-yl)methanol
CID 82269358
2-chloro-1-(2-methoxyethyl)-7-methylindole-3-carboxylic acid
CID 82268674
1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
CID 82268795
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
CID 82269385
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone?
The IUPAC name of 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone (CID 82269414) is 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone.
What is the SMILES notation for 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone?
The canonical SMILES for 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone is CCCCn1c(Cl)c(C(C)=O)c2cccc(OC)c21.
What is the InChIKey of 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone?
The InChIKey is ISKIBXUWCNMVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-4-5-9-17-14-11(7-6-8-12(14)19-3)13(10(2)18)15(17)16/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone?
1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone has a molecular weight of 279.77 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone is sourced from PubChem (CID 82269414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).