ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H27N5O4 — CID 56526600

IUPACethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C23H27N5O4/c1-4-32-23(31)19-14(2)20(24-15(19)3)18(29)13-27-9-11-28(12-10-27)22(30)21-16-7-5-6-8-17(16)25-26-21/h5-8,24H,4,9-13H2,1-3H3,(H,25,26)
InChIKeyIVBQIXHMJWSOIN-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.33
Rot. Bonds6

About ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 56526600) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID56526600
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)c1C
InChIInChI=1S/C23H27N5O4/c1-4-32-23(31)19-14(2)20(24-15(19)3)18(29)13-27-9-11-28(12-10-27)22(30)21-16-7-5-6-8-17(16)25-26-21/h5-8,24H,4,9-13H2,1-3H3,(H,25,26)
InChIKeyIVBQIXHMJWSOIN-UHFFFAOYSA-N
XLogP2.33
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956506
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477
ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 43038546
3-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 170858311
methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78845979
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 18135317
ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 71902980

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 56526600) is ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)c1C.
What is the InChIKey of ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IVBQIXHMJWSOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-32-23(31)19-14(2)20(24-15(19)3)18(29)13-27-9-11-28(12-10-27)22(30)21-16-7-5-6-8-17(16)25-26-21/h5-8,24H,4,9-13H2,1-3H3,(H,25,26).
What are the key properties of ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56526600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).