tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate

C36H45FN4O6 — CID 10240259

IUPACtert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CC(C)N(C(=O)OC(C)(C)C)CC1C)cn2C
InChIInChI=1S/C36H45FN4O6/c1-22-20-41(35(45)47-36(3,4)5)23(2)19-40(22)34(44)32(42)29-21-38(6)30-18-31(46-7)28(17-27(29)30)33(43)39-14-12-25(13-15-39)16-24-8-10-26(37)11-9-24/h8-11,17-18,21-23,25H,12-16,19-20H2,1-7H3
InChIKeySJKPNEIWNRELCS-UHFFFAOYSA-N
MW648.78 g/mol
LogP5.46
Rot. Bonds6

About tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 10240259) has the molecular formula C36H45FN4O6 and a molecular weight of 648.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID10240259
Molecular FormulaC36H45FN4O6
Molecular Weight648.78 g/mol
Exact Mass648.33
IUPAC Nametert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CC(C)N(C(=O)OC(C)(C)C)CC1C)cn2C
InChIInChI=1S/C36H45FN4O6/c1-22-20-41(35(45)47-36(3,4)5)23(2)19-40(22)34(44)32(42)29-21-38(6)30-18-31(46-7)28(17-27(29)30)33(43)39-14-12-25(13-15-39)16-24-8-10-26(37)11-9-24/h8-11,17-18,21-23,25H,12-16,19-20H2,1-7H3
InChIKeySJKPNEIWNRELCS-UHFFFAOYSA-N
XLogP5.46
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate (CID 10240259) is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CC(C)N(C(=O)OC(C)(C)C)CC1C)cn2C.
What is the InChIKey of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is SJKPNEIWNRELCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O6/c1-22-20-41(35(45)47-36(3,4)5)23(2)19-40(22)34(44)32(42)29-21-38(6)30-18-31(46-7)28(17-27(29)30)33(43)39-14-12-25(13-15-39)16-24-8-10-26(37)11-9-24/h8-11,17-18,21-23,25H,12-16,19-20H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 648.78 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 10240259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).