4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one

C13H14ClNO2 — CID 82499388

IUPAC4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
SMILESCOc1cc2c(CCC(C)=O)c[nH]c2cc1Cl
InChIInChI=1S/C13H14ClNO2/c1-8(16)3-4-9-7-15-12-6-11(14)13(17-2)5-10(9)12/h5-7,15H,3-4H2,1-2H3
InChIKeyZYGYSURTSJRHNW-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.35
Rot. Bonds4

About 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one

4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one (PubChem CID 82499388) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
PubChem CID82499388
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one
SMILESCOc1cc2c(CCC(C)=O)c[nH]c2cc1Cl
InChIInChI=1S/C13H14ClNO2/c1-8(16)3-4-9-7-15-12-6-11(14)13(17-2)5-10(9)12/h5-7,15H,3-4H2,1-2H3
InChIKeyZYGYSURTSJRHNW-UHFFFAOYSA-N
XLogP3.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(6-chloro-5-methoxy-1H-indol-3-yl)-N-ethylbutanamide
CID 67673227
4-(5-chloro-1H-indol-3-yl)butan-2-one
CID 28806460
4-(7-methoxy-5-methyl-1H-indol-3-yl)butan-2-one
CID 82495434
6-chloro-5-methoxy-3-(piperazin-1-ylmethyl)-1H-indole
CID 98035174
4-(6-fluoro-1H-indol-3-yl)butan-2-one
CID 28806457
ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate
CID 54772918
4-[5-[tert-butyl(dimethyl)silyl]oxy-1H-indol-3-yl]butan-2-one
CID 24853704
3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82501837
1-[6-chloro-5-(methylidene-λ3-iodanyl)-1H-indol-3-yl]propan-2-one
CID 163768775
3-ethyl-6-fluoro-5-methoxy-1H-indole
CID 22356057
N-[2-(6-chloro-1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113083842
4-(1H-indol-3-yl)butan-2-amine;4-(1H-indol-3-yl)butan-2-one
CID 158100790

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one?
The IUPAC name of 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one (CID 82499388) is 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one.
What is the SMILES notation for 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one?
The canonical SMILES for 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one is COc1cc2c(CCC(C)=O)c[nH]c2cc1Cl.
What is the InChIKey of 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one?
The InChIKey is ZYGYSURTSJRHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8(16)3-4-9-7-15-12-6-11(14)13(17-2)5-10(9)12/h5-7,15H,3-4H2,1-2H3.
What are the key properties of 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one?
4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one has a molecular weight of 251.71 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-5-methoxy-1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 82499388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).