2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

C20H19BrN2O4S2 — CID 10345671

IUPAC2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C20H19BrN2O4S2/c1-29(26,27)15-8-9-22-20-17(15)19(28-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20/h4-9,12H,2-3,10-11H2,1H3,(H,24,25)
InChIKeyXYLHWYSIVHTCSV-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.71
Rot. Bonds5

About 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 10345671) has the molecular formula C20H19BrN2O4S2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID10345671
Molecular FormulaC20H19BrN2O4S2
Molecular Weight495.42 g/mol
Exact Mass494.00
IUPAC Name2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C20H19BrN2O4S2/c1-29(26,27)15-8-9-22-20-17(15)19(28-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20/h4-9,12H,2-3,10-11H2,1H3,(H,24,25)
InChIKeyXYLHWYSIVHTCSV-UHFFFAOYSA-N
XLogP4.71
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 10345671) is 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is CS(=O)(=O)c1ccnc2c1c(Sc1ccc(Br)cc1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is XYLHWYSIVHTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S2/c1-29(26,27)15-8-9-22-20-17(15)19(28-14-6-4-13(21)5-7-14)18-12(11-16(24)25)3-2-10-23(18)20/h4-9,12H,2-3,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 495.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 10345671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).