methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate

C12H14ClNO2 — CID 82477231

IUPACmethyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNO2/c1-12(2)7-14(11(15)16-3)10-5-4-8(13)6-9(10)12/h4-6H,7H2,1-3H3
InChIKeyJIVKIUZKSUMYEB-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.20
Rot. Bonds

About methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate

methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 82477231) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID82477231
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNO2/c1-12(2)7-14(11(15)16-3)10-5-4-8(13)6-9(10)12/h4-6H,7H2,1-3H3
InChIKeyJIVKIUZKSUMYEB-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate (CID 82477231) is methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate is COC(=O)N1CC(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is JIVKIUZKSUMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2)7-14(11(15)16-3)10-5-4-8(13)6-9(10)12/h4-6H,7H2,1-3H3.
What are the key properties of methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 82477231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).