ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate

C25H22ClN3O4S — CID 68857016

IUPACethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(C(c2ccc[nH]2)S(=O)(=O)c2ccccc2Cl)n2cc(C#N)ccc12
InChIInChI=1S/C25H22ClN3O4S/c1-3-33-23(30)13-18-16(2)24(29-15-17(14-27)10-11-21(18)29)25(20-8-6-12-28-20)34(31,32)22-9-5-4-7-19(22)26/h4-12,15,25,28H,3,13H2,1-2H3
InChIKeyIVVAOEGDEHQLKI-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.77
Rot. Bonds7

About ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate

ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate (PubChem CID 68857016) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate
PubChem CID68857016
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Nameethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(C(c2ccc[nH]2)S(=O)(=O)c2ccccc2Cl)n2cc(C#N)ccc12
InChIInChI=1S/C25H22ClN3O4S/c1-3-33-23(30)13-18-16(2)24(29-15-17(14-27)10-11-21(18)29)25(20-8-6-12-28-20)34(31,32)22-9-5-4-7-19(22)26/h4-12,15,25,28H,3,13H2,1-2H3
InChIKeyIVVAOEGDEHQLKI-UHFFFAOYSA-N
XLogP4.77
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate with MolForge

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Related Compounds

2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
CID 69031846
2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
CID 68860343
ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
CID 68858700
ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
CID 68588006
CID 69403690
CID 69403690
ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
CID 102670500
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
CID 23033591
ethyl 2-[(2-chlorophenyl)sulfonylcarbamoylamino]acetate
CID 134112880
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate (CID 68857016) is ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate is CCOC(=O)Cc1c(C)c(C(c2ccc[nH]2)S(=O)(=O)c2ccccc2Cl)n2cc(C#N)ccc12.
What is the InChIKey of ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate?
The InChIKey is IVVAOEGDEHQLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-3-33-23(30)13-18-16(2)24(29-15-17(14-27)10-11-21(18)29)25(20-8-6-12-28-20)34(31,32)22-9-5-4-7-19(22)26/h4-12,15,25,28H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate?
ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate has a molecular weight of 495.99 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate is sourced from PubChem (CID 68857016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).