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

C33H40FN5O5 — CID 20765747

IUPACN-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C33H40FN5O5/c1-33(2,3)36-32(43)39-15-13-38(14-16-39)31(42)29(40)26-20-35-27-19-28(44-4)25(18-24(26)27)30(41)37-11-9-22(10-12-37)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3,(H,36,43)
InChIKeySFKIUSQHLCATKQ-UHFFFAOYSA-N
MW605.71 g/mol
LogP4.25
Rot. Bonds6

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

N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide (PubChem CID 20765747) has the molecular formula C33H40FN5O5 and a molecular weight of 605.71 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide
PubChem CID20765747
Molecular FormulaC33H40FN5O5
Molecular Weight605.71 g/mol
Exact Mass605.30
IUPAC NameN-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C33H40FN5O5/c1-33(2,3)36-32(43)39-15-13-38(14-16-39)31(42)29(40)26-20-35-27-19-28(44-4)25(18-24(26)27)30(41)37-11-9-22(10-12-37)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3,(H,36,43)
InChIKeySFKIUSQHLCATKQ-UHFFFAOYSA-N
XLogP4.25
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.71
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide (CID 20765747) is N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide is COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide?
The InChIKey is SFKIUSQHLCATKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O5/c1-33(2,3)36-32(43)39-15-13-38(14-16-39)31(42)29(40)26-20-35-27-19-28(44-4)25(18-24(26)27)30(41)37-11-9-22(10-12-37)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3,(H,36,43).
What are the key properties of N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide?
N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide has a molecular weight of 605.71 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide is sourced from PubChem (CID 20765747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).