(7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate

C14H16ClNO2 — CID 174468131

IUPAC(7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate
SMILESCc1cc(Cl)c2[nH]cc(OC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C14H16ClNO2/c1-8-5-9-11(18-13(17)14(2,3)4)7-16-12(9)10(15)6-8/h5-7,16H,1-4H3
InChIKeyLAMASFULIUBRPP-UHFFFAOYSA-N
MW265.74 g/mol
LogP4.08
Rot. Bonds1

About (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate

(7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate (PubChem CID 174468131) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate
PubChem CID174468131
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate
SMILESCc1cc(Cl)c2[nH]cc(OC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C14H16ClNO2/c1-8-5-9-11(18-13(17)14(2,3)4)7-16-12(9)10(15)6-8/h5-7,16H,1-4H3
InChIKeyLAMASFULIUBRPP-UHFFFAOYSA-N
XLogP4.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate (CID 174468131) is (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate is Cc1cc(Cl)c2[nH]cc(OC(=O)C(C)(C)C)c2c1.
What is the InChIKey of (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate?
The InChIKey is LAMASFULIUBRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-8-5-9-11(18-13(17)14(2,3)4)7-16-12(9)10(15)6-8/h5-7,16H,1-4H3.
What are the key properties of (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate?
(7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate has a molecular weight of 265.74 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-5-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174468131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).