ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate

C31H35FN4O6 — CID 10129057

IUPACethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCNCC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
InChIInChI=1S/C31H35FN4O6/c1-3-42-31(40)36-19-25(28(37)30(39)35-14-10-33-11-15-35)23-17-24(27(41-2)18-26(23)36)29(38)34-12-8-21(9-13-34)16-20-4-6-22(32)7-5-20/h4-7,17-19,21,33H,3,8-16H2,1-2H3
InChIKeyPJTYQFIPTJIEIU-UHFFFAOYSA-N
MW578.64 g/mol
LogP3.50
Rot. Bonds7

About ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate

ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate (PubChem CID 10129057) has the molecular formula C31H35FN4O6 and a molecular weight of 578.64 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate
PubChem CID10129057
Molecular FormulaC31H35FN4O6
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCNCC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
InChIInChI=1S/C31H35FN4O6/c1-3-42-31(40)36-19-25(28(37)30(39)35-14-10-33-11-15-35)23-17-24(27(41-2)18-26(23)36)29(38)34-12-8-21(9-13-34)16-20-4-6-22(32)7-5-20/h4-7,17-19,21,33H,3,8-16H2,1-2H3
InChIKeyPJTYQFIPTJIEIU-UHFFFAOYSA-N
XLogP3.50
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate (CID 10129057) is ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate is CCOC(=O)n1cc(C(=O)C(=O)N2CCNCC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21.
What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate?
The InChIKey is PJTYQFIPTJIEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O6/c1-3-42-31(40)36-19-25(28(37)30(39)35-14-10-33-11-15-35)23-17-24(27(41-2)18-26(23)36)29(38)34-12-8-21(9-13-34)16-20-4-6-22(32)7-5-20/h4-7,17-19,21,33H,3,8-16H2,1-2H3.
What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate?
ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-(2-oxo-2-piperazin-1-ylacetyl)indole-1-carboxylate is sourced from PubChem (CID 10129057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).