methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate

C22H24N2O5S — CID 134189008

IUPACmethyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate
SMILESC=C(CS(=O)(=O)n1ccc(C(=O)OC)c1)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H24N2O5S/c1-14(13-30(27,28)24-10-9-17(12-24)22(26)29-2)21(25)23-20-18-7-3-5-15(18)11-16-6-4-8-19(16)20/h9-12H,1,3-8,13H2,2H3,(H,23,25)
InChIKeyNOOVIHCRBFTKNJ-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.62
Rot. Bonds6

About methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate

methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate (PubChem CID 134189008) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate
PubChem CID134189008
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate
SMILESC=C(CS(=O)(=O)n1ccc(C(=O)OC)c1)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H24N2O5S/c1-14(13-30(27,28)24-10-9-17(12-24)22(26)29-2)21(25)23-20-18-7-3-5-15(18)11-16-6-4-8-19(16)20/h9-12H,1,3-8,13H2,2H3,(H,23,25)
InChIKeyNOOVIHCRBFTKNJ-UHFFFAOYSA-N
XLogP2.62
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pent-1-en-2-ylpyrrol-1-yl)sulfonylurea
CID 134189013
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-sulfamoylprop-2-enamide
CID 154997378
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
CID 175947056
CID 175947056
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224160
CID 174088147
CID 174088147
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxypyridazin-3-yl)sulfonylacetamide
CID 159951214
1-[2-(dipropylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224273
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807
methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
CID 10065527
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(1-propan-2-ylpyrazol-3-yl)sulfonylacetamide
CID 147824215
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate (CID 134189008) is methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate is C=C(CS(=O)(=O)n1ccc(C(=O)OC)c1)C(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate?
The InChIKey is NOOVIHCRBFTKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14(13-30(27,28)24-10-9-17(12-24)22(26)29-2)21(25)23-20-18-7-3-5-15(18)11-16-6-4-8-19(16)20/h9-12H,1,3-8,13H2,2H3,(H,23,25).
What are the key properties of methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate?
methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)prop-2-enylsulfonyl]pyrrole-3-carboxylate is sourced from PubChem (CID 134189008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).