1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C36H38ClFN4O3 — CID 58967593

IUPAC1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C36H38ClFN4O3/c1-44-34-12-5-11-30-31(36(43)39-24-26-7-4-8-27(38)23-26)25-42(35(30)34)16-6-15-40-17-19-41(20-18-40)21-22-45-33-14-13-32(37)28-9-2-3-10-29(28)33/h2-5,7-14,23,25H,6,15-22,24H2,1H3,(H,39,43)
InChIKeyCYNMLAOBXOJSMW-UHFFFAOYSA-N
MW629.18 g/mol
LogP6.61
Rot. Bonds12

About 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967593) has the molecular formula C36H38ClFN4O3 and a molecular weight of 629.18 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58967593
Molecular FormulaC36H38ClFN4O3
Molecular Weight629.18 g/mol
Exact Mass628.26
IUPAC Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C36H38ClFN4O3/c1-44-34-12-5-11-30-31(36(43)39-24-26-7-4-8-27(38)23-26)25-42(35(30)34)16-6-15-40-17-19-41(20-18-40)21-22-45-33-14-13-32(37)28-9-2-3-10-29(28)33/h2-5,7-14,23,25H,6,15-22,24H2,1H3,(H,39,43)
InChIKeyCYNMLAOBXOJSMW-UHFFFAOYSA-N
XLogP6.61
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967593) is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12.
What is the InChIKey of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is CYNMLAOBXOJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN4O3/c1-44-34-12-5-11-30-31(36(43)39-24-26-7-4-8-27(38)23-26)25-42(35(30)34)16-6-15-40-17-19-41(20-18-40)21-22-45-33-14-13-32(37)28-9-2-3-10-29(28)33/h2-5,7-14,23,25H,6,15-22,24H2,1H3,(H,39,43).
What are the key properties of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 629.18 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).