4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one

C14H16ClNO — CID 82499106

IUPAC4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one
SMILESCC(=O)CCc1c(C)[nH]c2c(C)c(Cl)ccc12
InChIInChI=1S/C14H16ClNO/c1-8(17)4-5-11-10(3)16-14-9(2)13(15)7-6-12(11)14/h6-7,16H,4-5H2,1-3H3
InChIKeyYTFCRFIEEPNSBB-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.96
Rot. Bonds3

About 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one

4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one (PubChem CID 82499106) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one
PubChem CID82499106
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one
SMILESCC(=O)CCc1c(C)[nH]c2c(C)c(Cl)ccc12
InChIInChI=1S/C14H16ClNO/c1-8(17)4-5-11-10(3)16-14-9(2)13(15)7-6-12(11)14/h6-7,16H,4-5H2,1-3H3
InChIKeyYTFCRFIEEPNSBB-UHFFFAOYSA-N
XLogP3.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-2,7-dimethyl-1H-indol-3-yl)ethanone
CID 82494396
4-(7-bromo-2-methyl-1H-indol-3-yl)butan-2-one
CID 82502192
(2,6-dichloro-7-methyl-1H-indol-3-yl)methanol
CID 82269427
4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
CID 82493826
3-(aminomethyl)-7-chloro-4,8-dimethyl-1H-quinolin-2-one
CID 84628658
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
7-chloro-8-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 63376863
N-methyl-3-(2,6,7-trimethyl-1H-indol-3-yl)propan-1-amine
CID 82495253
2-[6-chloro-7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3521189
4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5214084
7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 3635045
7-chloro-2,8-dimethyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3368624

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one?
The IUPAC name of 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one (CID 82499106) is 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one.
What is the SMILES notation for 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one?
The canonical SMILES for 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one is CC(=O)CCc1c(C)[nH]c2c(C)c(Cl)ccc12.
What is the InChIKey of 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one?
The InChIKey is YTFCRFIEEPNSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-8(17)4-5-11-10(3)16-14-9(2)13(15)7-6-12(11)14/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one?
4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one has a molecular weight of 249.74 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 82499106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).