propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H26N4O3 — CID 51927103

IUPACpropan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H26N4O3/c1-12(2)29-22(28)18-13(3)19(23-14(18)4)21(27)26-11-7-10-17(26)20-24-15-8-5-6-9-16(15)25-20/h5-6,8-9,12,17,23H,7,10-11H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeySZGQCNIKKVETDZ-KRWDZBQOSA-N
MW394.48 g/mol
LogP4.05
Rot. Bonds4

About propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 51927103) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID51927103
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namepropan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H26N4O3/c1-12(2)29-22(28)18-13(3)19(23-14(18)4)21(27)26-11-7-10-17(26)20-24-15-8-5-6-9-16(15)25-20/h5-6,8-9,12,17,23H,7,10-11H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeySZGQCNIKKVETDZ-KRWDZBQOSA-N
XLogP4.05
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51270029
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112789783
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 51270047
propan-2-yl 5-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9488255
propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94134250
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 71937675
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 51927103) is propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SZGQCNIKKVETDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-12(2)29-22(28)18-13(3)19(23-14(18)4)21(27)26-11-7-10-17(26)20-24-15-8-5-6-9-16(15)25-20/h5-6,8-9,12,17,23H,7,10-11H2,1-4H3,(H,24,25)/t17-/m0/s1.
What are the key properties of propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51927103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).