methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

C20H23NO6S2 — CID 1068376

IUPACmethyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)OC
InChIInChI=1S/C20H23NO6S2/c1-4-12-28(23,24)18-16-15-9-7-6-8-14(15)10-11-21(16)17(20(22)27-3)19(18)29(25,26)13-5-2/h6-11H,4-5,12-13H2,1-3H3
InChIKeyNSSUPTGHGVFDHT-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.25
Rot. Bonds7

About methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 1068376) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID1068376
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Namemethyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)OC
InChIInChI=1S/C20H23NO6S2/c1-4-12-28(23,24)18-16-15-9-7-6-8-14(15)10-11-21(16)17(20(22)27-3)19(18)29(25,26)13-5-2/h6-11H,4-5,12-13H2,1-3H3
InChIKeyNSSUPTGHGVFDHT-UHFFFAOYSA-N
XLogP3.25
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 1068376) is methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)OC.
What is the InChIKey of methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is NSSUPTGHGVFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-4-12-28(23,24)18-16-15-9-7-6-8-14(15)10-11-21(16)17(20(22)27-3)19(18)29(25,26)13-5-2/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 1068376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).