[1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone

C27H28N2O6S2 — CID 1075206

IUPAC[1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H28N2O6S2/c1-4-16-36(31,32)26-23-18-21(19-10-13-28-14-11-19)12-15-29(23)24(27(26)37(33,34)17-5-2)25(30)20-6-8-22(35-3)9-7-20/h6-15,18H,4-5,16-17H2,1-3H3
InChIKeyMEIXYFNSWMQLAT-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.61
Rot. Bonds10

About [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone

[1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 1075206) has the molecular formula C27H28N2O6S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone
PubChem CID1075206
Molecular FormulaC27H28N2O6S2
Molecular Weight540.66 g/mol
Exact Mass540.14
IUPAC Name[1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H28N2O6S2/c1-4-16-36(31,32)26-23-18-21(19-10-13-28-14-11-19)12-15-29(23)24(27(26)37(33,34)17-5-2)25(30)20-6-8-22(35-3)9-7-20/h6-15,18H,4-5,16-17H2,1-3H3
InChIKeyMEIXYFNSWMQLAT-UHFFFAOYSA-N
XLogP4.61
TPSA111.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone (CID 1075206) is [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(OC)cc1.
What is the InChIKey of [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is MEIXYFNSWMQLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S2/c1-4-16-36(31,32)26-23-18-21(19-10-13-28-14-11-19)12-15-29(23)24(27(26)37(33,34)17-5-2)25(30)20-6-8-22(35-3)9-7-20/h6-15,18H,4-5,16-17H2,1-3H3.
What are the key properties of [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone?
[1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 540.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(propylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 1075206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).