methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate

C28H33N3O5 — CID 10005836

IUPACmethyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C28H33N3O5/c1-3-36-27(33)20(9-4-6-11-22-12-8-13-23-18-29-19-30(22)23)15-16-26(32)31-24-14-7-5-10-21(24)17-25(31)28(34)35-2/h5,7-8,10,12-14,18-20,25H,3-4,6,9,11,15-17H2,1-2H3/t20?,25-/m0/s1
InChIKeyPWPUYHQFITTZGS-KUXBLMNESA-N
MW491.59 g/mol
LogP4.14
Rot. Bonds11

About methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate (PubChem CID 10005836) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate
PubChem CID10005836
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Namemethyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C28H33N3O5/c1-3-36-27(33)20(9-4-6-11-22-12-8-13-23-18-29-19-30(22)23)15-16-26(32)31-24-14-7-5-10-21(24)17-25(31)28(34)35-2/h5,7-8,10,12-14,18-20,25H,3-4,6,9,11,15-17H2,1-2H3/t20?,25-/m0/s1
InChIKeyPWPUYHQFITTZGS-KUXBLMNESA-N
XLogP4.14
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate (CID 10005836) is methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate is CCOC(=O)C(CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate?
The InChIKey is PWPUYHQFITTZGS-KUXBLMNESA-N. The full InChI is InChI=1S/C28H33N3O5/c1-3-36-27(33)20(9-4-6-11-22-12-8-13-23-18-29-19-30(22)23)15-16-26(32)31-24-14-7-5-10-21(24)17-25(31)28(34)35-2/h5,7-8,10,12-14,18-20,25H,3-4,6,9,11,15-17H2,1-2H3/t20?,25-/m0/s1.
What are the key properties of methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate?
methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 10005836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).