[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C28H29N3O4 — CID 25338013

IUPAC[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C28H29N3O4/c1-18-14-24(19(2)30(18)16-23-10-7-13-34-23)27(32)17-35-28(33)21-11-12-26-25(15-21)29-20(3)31(26)22-8-5-4-6-9-22/h4-6,8-9,11-12,14-15,23H,7,10,13,16-17H2,1-3H3/t23-/m0/s1
InChIKeyLJRDCNYPEPSZIK-QHCPKHFHSA-N
MW471.56 g/mol
LogP4.97
Rot. Bonds7

About [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 25338013) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID25338013
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C28H29N3O4/c1-18-14-24(19(2)30(18)16-23-10-7-13-34-23)27(32)17-35-28(33)21-11-12-26-25(15-21)29-20(3)31(26)22-8-5-4-6-9-22/h4-6,8-9,11-12,14-15,23H,7,10,13,16-17H2,1-3H3/t23-/m0/s1
InChIKeyLJRDCNYPEPSZIK-QHCPKHFHSA-N
XLogP4.97
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 5094441
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010274
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 4997774
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 2092425
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7246896

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 25338013) is [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is LJRDCNYPEPSZIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-18-14-24(19(2)30(18)16-23-10-7-13-34-23)27(32)17-35-28(33)21-11-12-26-25(15-21)29-20(3)31(26)22-8-5-4-6-9-22/h4-6,8-9,11-12,14-15,23H,7,10,13,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 25338013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).