tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

C33H39FN4O6 — CID 20763814

IUPACtert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C33H39FN4O6/c1-33(2,3)44-32(42)38-15-13-37(14-16-38)31(41)29(39)26-20-35-27-19-28(43-4)25(18-24(26)27)30(40)36-11-9-22(10-12-36)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3
InChIKeyLTNWVZIWGUJGHQ-UHFFFAOYSA-N
MW606.70 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 20763814) has the molecular formula C33H39FN4O6 and a molecular weight of 606.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID20763814
Molecular FormulaC33H39FN4O6
Molecular Weight606.70 g/mol
Exact Mass606.29
IUPAC Nametert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C33H39FN4O6/c1-33(2,3)44-32(42)38-15-13-37(14-16-38)31(41)29(39)26-20-35-27-19-28(43-4)25(18-24(26)27)30(40)36-11-9-22(10-12-36)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3
InChIKeyLTNWVZIWGUJGHQ-UHFFFAOYSA-N
XLogP4.67
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

SARS-CoV-2 3CLP and CoV inhibitor 15j
CID 156023318
SARS-CoV-2 3CLP and CoV inhibitor 15k
CID 156023319
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-N-methyl-1H-indole-7-carboxamide
CID 507967
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carboxamide
CID 507980
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carbonitrile
CID 44573588
Scio-323
CID 10288822
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506248
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
2-(6-fluoro-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 16762234
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10310740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (CID 20763814) is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is LTNWVZIWGUJGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O6/c1-33(2,3)44-32(42)38-15-13-37(14-16-38)31(41)29(39)26-20-35-27-19-28(43-4)25(18-24(26)27)30(40)36-11-9-22(10-12-36)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 20763814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).