2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

C22H22Cl2N2O2S — CID 44591537

IUPAC2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
SMILESCC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C22H22Cl2N2O2S/c1-12(2)20-19-17(7-8-25-20)26-9-3-4-13(10-18(27)28)21(26)22(19)29-14-5-6-15(23)16(24)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,27,28)
InChIKeyBDEJQAFLKBWLRG-UHFFFAOYSA-N
MW449.40 g/mol
LogP6.97
Rot. Bonds5

About 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (PubChem CID 44591537) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
PubChem CID44591537
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Name2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
SMILESCC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C22H22Cl2N2O2S/c1-12(2)20-19-17(7-8-25-20)26-9-3-4-13(10-18(27)28)21(26)22(19)29-14-5-6-15(23)16(24)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,27,28)
InChIKeyBDEJQAFLKBWLRG-UHFFFAOYSA-N
XLogP6.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The IUPAC name of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (CID 44591537) is 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.
What is the SMILES notation for 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The canonical SMILES for 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The InChIKey is BDEJQAFLKBWLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c1-12(2)20-19-17(7-8-25-20)26-9-3-4-13(10-18(27)28)21(26)22(19)29-14-5-6-15(23)16(24)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid has a molecular weight of 449.40 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3,4-dichlorophenyl)sulfanyl-1-propan-2-yl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is sourced from PubChem (CID 44591537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).