ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate

C21H23N3O5 — CID 145367431

IUPACethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cc4[nH]c(O)cc4n3C)CCOC2)cc1
InChIInChI=1S/C21H23N3O5/c1-3-29-20(27)13-4-6-14(7-5-13)21(8-9-28-12-21)23-19(26)17-10-15-16(24(17)2)11-18(25)22-15/h4-7,10-11,22,25H,3,8-9,12H2,1-2H3,(H,23,26)
InChIKeyODBSOMDYIMXBOT-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.43
Rot. Bonds5

About ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate

ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate (PubChem CID 145367431) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate
PubChem CID145367431
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cc4[nH]c(O)cc4n3C)CCOC2)cc1
InChIInChI=1S/C21H23N3O5/c1-3-29-20(27)13-4-6-14(7-5-13)21(8-9-28-12-21)23-19(26)17-10-15-16(24(17)2)11-18(25)22-15/h4-7,10-11,22,25H,3,8-9,12H2,1-2H3,(H,23,26)
InChIKeyODBSOMDYIMXBOT-UHFFFAOYSA-N
XLogP2.43
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130418335
4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
CID 130417885
4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130407709
ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate
CID 177063808
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
ethyl 4-[1-(spiro[1,2-dihydroindole-3,1'-cyclopropane]-7-carbonylamino)cyclopropyl]benzoate
CID 121383533
2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130417915
ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
CID 20813308
[3-(4-bromophenyl)oxolan-3-yl]carbamic acid
CID 130407616
4,5-dichloro-N-(3-ethyloxolan-3-yl)-1-methylindole-2-carboxamide
CID 145367489
methyl 2-cyclopropyl-4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130407779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate (CID 145367431) is ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate is CCOC(=O)c1ccc(C2(NC(=O)c3cc4[nH]c(O)cc4n3C)CCOC2)cc1.
What is the InChIKey of ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate?
The InChIKey is ODBSOMDYIMXBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-29-20(27)13-4-6-14(7-5-13)21(8-9-28-12-21)23-19(26)17-10-15-16(24(17)2)11-18(25)22-15/h4-7,10-11,22,25H,3,8-9,12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate?
ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate is sourced from PubChem (CID 145367431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).