ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate

C22H28N4O5S — CID 3243572

IUPACethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1
InChIInChI=1S/C22H28N4O5S/c1-3-31-22(28)25-11-9-17(10-12-25)23-21(27)20-14-18(15-24(20)2)32(29,30)26-13-8-16-6-4-5-7-19(16)26/h4-7,14-15,17H,3,8-13H2,1-2H3,(H,23,27)
InChIKeyQWJGCDQGYXMDKA-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.13
Rot. Bonds5

About ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 3243572) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID3243572
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Nameethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1
InChIInChI=1S/C22H28N4O5S/c1-3-31-22(28)25-11-9-17(10-12-25)23-21(27)20-14-18(15-24(20)2)32(29,30)26-13-8-16-6-4-5-7-19(16)26/h4-7,14-15,17H,3,8-13H2,1-2H3,(H,23,27)
InChIKeyQWJGCDQGYXMDKA-UHFFFAOYSA-N
XLogP2.13
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate (CID 3243572) is ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1.
What is the InChIKey of ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is QWJGCDQGYXMDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-3-31-22(28)25-11-9-17(10-12-25)23-21(27)20-14-18(15-24(20)2)32(29,30)26-13-8-16-6-4-5-7-19(16)26/h4-7,14-15,17H,3,8-13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3243572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).