[2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate

C36H34FN5O3 — CID 70127841

IUPAC[2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCN(C)CCCNC(=O)C(OC(=O)c1c(-c2ccccc2)nc2ccccn12)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C36H34FN5O3/c1-40(2)21-10-20-38-35(43)34(29-24-41(30-14-7-6-13-28(29)30)23-25-16-18-27(37)19-17-25)45-36(44)33-32(26-11-4-3-5-12-26)39-31-15-8-9-22-42(31)33/h3-9,11-19,22,24,34H,10,20-21,23H2,1-2H3,(H,38,43)
InChIKeyABPKHQKDXQJIMZ-UHFFFAOYSA-N
MW603.70 g/mol
LogP6.11
Rot. Bonds11

About [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate

[2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 70127841) has the molecular formula C36H34FN5O3 and a molecular weight of 603.70 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID70127841
Molecular FormulaC36H34FN5O3
Molecular Weight603.70 g/mol
Exact Mass603.26
IUPAC Name[2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCN(C)CCCNC(=O)C(OC(=O)c1c(-c2ccccc2)nc2ccccn12)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C36H34FN5O3/c1-40(2)21-10-20-38-35(43)34(29-24-41(30-14-7-6-13-28(29)30)23-25-16-18-27(37)19-17-25)45-36(44)33-32(26-11-4-3-5-12-26)39-31-15-8-9-22-42(31)33/h3-9,11-19,22,24,34H,10,20-21,23H2,1-2H3,(H,38,43)
InChIKeyABPKHQKDXQJIMZ-UHFFFAOYSA-N
XLogP6.11
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
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 [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate (CID 70127841) is [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate is CN(C)CCCNC(=O)C(OC(=O)c1c(-c2ccccc2)nc2ccccn12)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is ABPKHQKDXQJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O3/c1-40(2)21-10-20-38-35(43)34(29-24-41(30-14-7-6-13-28(29)30)23-25-16-18-27(37)19-17-25)45-36(44)33-32(26-11-4-3-5-12-26)39-31-15-8-9-22-42(31)33/h3-9,11-19,22,24,34H,10,20-21,23H2,1-2H3,(H,38,43).
What are the key properties of [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
[2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propylamino]-1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoethyl] 2-phenylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 70127841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).