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

C32H36ClFN4O3 — CID 58968064

IUPAC1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCN(CCOc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C32H36ClFN4O3/c1-40-30-8-3-7-28-29(32(39)35-22-24-5-2-6-26(34)21-24)23-38(31(28)30)14-4-13-36-15-17-37(18-16-36)19-20-41-27-11-9-25(33)10-12-27/h2-3,5-12,21,23H,4,13-20,22H2,1H3,(H,35,39)
InChIKeyVWISDCZKPFDOBG-UHFFFAOYSA-N
MW579.12 g/mol
LogP5.46
Rot. Bonds12

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

1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58968064) has the molecular formula C32H36ClFN4O3 and a molecular weight of 579.12 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58968064
Molecular FormulaC32H36ClFN4O3
Molecular Weight579.12 g/mol
Exact Mass578.25
IUPAC Name1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCN(CCOc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C32H36ClFN4O3/c1-40-30-8-3-7-28-29(32(39)35-22-24-5-2-6-26(34)21-24)23-38(31(28)30)14-4-13-36-15-17-37(18-16-36)19-20-41-27-11-9-25(33)10-12-27/h2-3,5-12,21,23H,4,13-20,22H2,1H3,(H,35,39)
InChIKeyVWISDCZKPFDOBG-UHFFFAOYSA-N
XLogP5.46
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Unii-1U7V49ntqg
CID 10091392
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
CID 506246
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 11201613
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 46919792
[1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl][(3R,5S)-3,4,5-trimethyl-1-piperazinyl]methanone
CID 49862666
ORG-28611 hydrochloride
CID 72941840
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506251
1-(4-benzoylpiperazin-1-yl)-2-(7-ethoxy-1H-indol-3-yl)ethane-1,2-dione
CID 44573476
1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione
CID 44573477
(S)-(1-(cyclohexylmethyl)-7-methoxy-1H-indol-3-yl)(dihydro-1H-pyrido[1,2-a]pyrazin-2(6H,7H,8H,9H,9aH)-yl)methanone
CID 10319351
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 11153651
(r)-3-Cyclohexyl-2,3-dihydro-6-[(s)-octahydro-2h-pyrido[1,2-a]pyrazin-2-ylcarbonyl]-pyrrolo[1,2,3-de]-1,4-benzoxazine hydrochloride salt
CID 11201612

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58968064) is 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3CCN(CCOc4ccc(Cl)cc4)CC3)c12.
What is the InChIKey of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is VWISDCZKPFDOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O3/c1-40-30-8-3-7-28-29(32(39)35-22-24-5-2-6-26(34)21-24)23-38(31(28)30)14-4-13-36-15-17-37(18-16-36)19-20-41-27-11-9-25(33)10-12-27/h2-3,5-12,21,23H,4,13-20,22H2,1H3,(H,35,39).
What are the key properties of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 579.12 g/mol, XLogP of 5.46, 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-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58968064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).