1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H17Br2NO2S — CID 102845157

IUPAC1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1cc(Br)c(Br)s1
InChIInChI=1S/C14H17Br2NO2S/c15-10-6-9(20-13(10)16)7-17-11-4-2-1-3-8(11)5-12(17)14(18)19/h6,8,11-12H,1-5,7H2,(H,18,19)
InChIKeyVUTZGSNIONFIAG-UHFFFAOYSA-N
MW423.17 g/mol
LogP4.49
Rot. Bonds3

About 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 102845157) has the molecular formula C14H17Br2NO2S and a molecular weight of 423.17 g/mol. Its IUPAC name is 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID102845157
Molecular FormulaC14H17Br2NO2S
Molecular Weight423.17 g/mol
Exact Mass420.93
IUPAC Name1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1cc(Br)c(Br)s1
InChIInChI=1S/C14H17Br2NO2S/c15-10-6-9(20-13(10)16)7-17-11-4-2-1-3-8(11)5-12(17)14(18)19/h6,8,11-12H,1-5,7H2,(H,18,19)
InChIKeyVUTZGSNIONFIAG-UHFFFAOYSA-N
XLogP4.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.17
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 102845157) is 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1Cc1cc(Br)c(Br)s1.
What is the InChIKey of 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VUTZGSNIONFIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2S/c15-10-6-9(20-13(10)16)7-17-11-4-2-1-3-8(11)5-12(17)14(18)19/h6,8,11-12H,1-5,7H2,(H,18,19).
What are the key properties of 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 423.17 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 102845157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).