ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate

C13H16FNO2 — CID 145387851

IUPACethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate
SMILESCC.COC(=O)c1cc2[nH]cc(C)c2cc1F
InChIInChI=1S/C11H10FNO2.C2H6/c1-6-5-13-10-4-8(11(14)15-2)9(12)3-7(6)10;1-2/h3-5,13H,1-2H3;1-2H3
InChIKeyBTCKUSUJBGLAMH-UHFFFAOYSA-N
MW237.27 g/mol
LogP3.43
Rot. Bonds1

About ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate

ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate (PubChem CID 145387851) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate
PubChem CID145387851
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Nameethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate
SMILESCC.COC(=O)c1cc2[nH]cc(C)c2cc1F
InChIInChI=1S/C11H10FNO2.C2H6/c1-6-5-13-10-4-8(11(14)15-2)9(12)3-7(6)10;1-2/h3-5,13H,1-2H3;1-2H3
InChIKeyBTCKUSUJBGLAMH-UHFFFAOYSA-N
XLogP3.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
5-fluoro-6-methyl-1H-indole-3-carboxylic acid
CID 118644697
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2,5-difluoro-4-nitrosobenzoate
CID 145120849
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
5-bromo-6-fluoro-3-methyl-1H-indole
CID 118084336
5-chloro-6-fluoro-3-methyl-1H-indole
CID 118084325
CID 178060719
CID 178060719
methyl 3-bromo-5-fluoro-2H-indazole-6-carboxylate
CID 131513265
methyl 5,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 102614566

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate?
The IUPAC name of ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate (CID 145387851) is ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate?
The canonical SMILES for ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate is CC.COC(=O)c1cc2[nH]cc(C)c2cc1F.
What is the InChIKey of ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate?
The InChIKey is BTCKUSUJBGLAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2.C2H6/c1-6-5-13-10-4-8(11(14)15-2)9(12)3-7(6)10;1-2/h3-5,13H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate?
ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 145387851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).