methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate

C20H17ClFN3O4S — CID 135061789

IUPACmethyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
SMILESCOC(=O)Cc1c2n(c3nc(Cl)ccc13)CC(NS(=O)(=O)c1ccc(F)cc1)C=C2
InChIInChI=1S/C20H17ClFN3O4S/c1-29-19(26)10-16-15-7-9-18(21)23-20(15)25-11-13(4-8-17(16)25)24-30(27,28)14-5-2-12(22)3-6-14/h2-9,13,24H,10-11H2,1H3
InChIKeyHRVNOPHCQYJCMB-UHFFFAOYSA-N
MW449.89 g/mol
LogP2.92
Rot. Bonds5

About methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate

methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate (PubChem CID 135061789) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
PubChem CID135061789
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Namemethyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate
SMILESCOC(=O)Cc1c2n(c3nc(Cl)ccc13)CC(NS(=O)(=O)c1ccc(F)cc1)C=C2
InChIInChI=1S/C20H17ClFN3O4S/c1-29-19(26)10-16-15-7-9-18(21)23-20(15)25-11-13(4-8-17(16)25)24-30(27,28)14-5-2-12(22)3-6-14/h2-9,13,24H,10-11H2,1H3
InChIKeyHRVNOPHCQYJCMB-UHFFFAOYSA-N
XLogP2.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate with MolForge

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Related Compounds

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N-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]propanamide
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4-fluoro-N-(3-methoxycyclobutyl)benzenesulfonamide
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methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate
CID 59471439

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate?
The IUPAC name of methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate (CID 135061789) is methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate is COC(=O)Cc1c2n(c3nc(Cl)ccc13)CC(NS(=O)(=O)c1ccc(F)cc1)C=C2.
What is the InChIKey of methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate?
The InChIKey is HRVNOPHCQYJCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c1-29-19(26)10-16-15-7-9-18(21)23-20(15)25-11-13(4-8-17(16)25)24-30(27,28)14-5-2-12(22)3-6-14/h2-9,13,24H,10-11H2,1H3.
What are the key properties of methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate?
methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate has a molecular weight of 449.89 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-8-[(4-fluorophenyl)sulfonylamino]-8,9-dihydropyrido[3,2-b]indolizin-5-yl]acetate is sourced from PubChem (CID 135061789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).