2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid

C23H19N3O4S — CID 69031846

IUPAC2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(C#N)cn2c1C(c1ccc[nH]1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N3O4S/c1-15-18(12-21(27)28)20-10-9-16(13-24)14-26(20)22(15)23(19-8-5-11-25-19)31(29,30)17-6-3-2-4-7-17/h2-11,14,23,25H,12H2,1H3,(H,27,28)
InChIKeyFRJBKMNAAYSWNJ-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.64
Rot. Bonds6

About 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid

2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid (PubChem CID 69031846) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
PubChem CID69031846
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(C#N)cn2c1C(c1ccc[nH]1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N3O4S/c1-15-18(12-21(27)28)20-10-9-16(13-24)14-26(20)22(15)23(19-8-5-11-25-19)31(29,30)17-6-3-2-4-7-17/h2-11,14,23,25H,12H2,1H3,(H,27,28)
InChIKeyFRJBKMNAAYSWNJ-UHFFFAOYSA-N
XLogP3.64
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[benzenesulfonyl(phenyl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid
CID 68860343
ethyl 2-[3-[(2-chlorophenyl)sulfonyl-(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetate
CID 68857016
CID 69403690
CID 69403690
ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
CID 68858700
2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid
CID 11338250
ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
CID 68588006
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125451672
4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile
CID 89119053
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743
2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
CID 84816486
3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid
CID 57211622

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid (CID 69031846) is 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(C#N)cn2c1C(c1ccc[nH]1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
The InChIKey is FRJBKMNAAYSWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-15-18(12-21(27)28)20-10-9-16(13-24)14-26(20)22(15)23(19-8-5-11-25-19)31(29,30)17-6-3-2-4-7-17/h2-11,14,23,25H,12H2,1H3,(H,27,28).
What are the key properties of 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid?
2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid has a molecular weight of 433.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzenesulfonyl(1H-pyrrol-2-yl)methyl]-6-cyano-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 69031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).