ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate

C26H28N4O4S — CID 154404212

IUPACethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(c2ccc(NS(=O)(=O)c3c(C)n(C)c4ccccc34)c3cccnc23)C1
InChIInChI=1S/C26H28N4O4S/c1-4-34-26(31)18-13-15-30(16-18)23-12-11-21(19-9-7-14-27-24(19)23)28-35(32,33)25-17(2)29(3)22-10-6-5-8-20(22)25/h5-12,14,18,28H,4,13,15-16H2,1-3H3/t18-/m1/s1
InChIKeyVEPGGTGFZSFZRF-GOSISDBHSA-N
MW492.60 g/mol
LogP4.23
Rot. Bonds6

About ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate

ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate (PubChem CID 154404212) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate
PubChem CID154404212
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Nameethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(c2ccc(NS(=O)(=O)c3c(C)n(C)c4ccccc34)c3cccnc23)C1
InChIInChI=1S/C26H28N4O4S/c1-4-34-26(31)18-13-15-30(16-18)23-12-11-21(19-9-7-14-27-24(19)23)28-35(32,33)25-17(2)29(3)22-10-6-5-8-20(22)25/h5-12,14,18,28H,4,13,15-16H2,1-3H3/t18-/m1/s1
InChIKeyVEPGGTGFZSFZRF-GOSISDBHSA-N
XLogP4.23
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate (CID 154404212) is ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN(c2ccc(NS(=O)(=O)c3c(C)n(C)c4ccccc34)c3cccnc23)C1.
What is the InChIKey of ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
The InChIKey is VEPGGTGFZSFZRF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-4-34-26(31)18-13-15-30(16-18)23-12-11-21(19-9-7-14-27-24(19)23)28-35(32,33)25-17(2)29(3)22-10-6-5-8-20(22)25/h5-12,14,18,28H,4,13,15-16H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5-[(1,2-dimethylindol-3-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 154404212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).