N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide

C31H33ClFN3O3 — CID 58967942

IUPACN-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3CCC(Oc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C31H33ClFN3O3/c1-38-29-8-3-7-27-28(31(37)34-20-22-5-2-6-23(32)19-22)21-36(30(27)29)16-4-15-35-17-13-26(14-18-35)39-25-11-9-24(33)10-12-25/h2-3,5-12,19,21,26H,4,13-18,20H2,1H3,(H,34,37)
InChIKeyQOKPDPCLKHNWRJ-UHFFFAOYSA-N
MW550.07 g/mol
LogP6.31
Rot. Bonds10

About N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide

N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967942) has the molecular formula C31H33ClFN3O3 and a molecular weight of 550.07 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide
PubChem CID58967942
Molecular FormulaC31H33ClFN3O3
Molecular Weight550.07 g/mol
Exact Mass549.22
IUPAC NameN-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3CCC(Oc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C31H33ClFN3O3/c1-38-29-8-3-7-27-28(31(37)34-20-22-5-2-6-23(32)19-22)21-36(30(27)29)16-4-15-35-17-13-26(14-18-35)39-25-11-9-24(33)10-12-25/h2-3,5-12,19,21,26H,4,13-18,20H2,1H3,(H,34,37)
InChIKeyQOKPDPCLKHNWRJ-UHFFFAOYSA-N
XLogP6.31
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide (CID 58967942) is N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3CCC(Oc4ccc(F)cc4)CC3)c12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide?
The InChIKey is QOKPDPCLKHNWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O3/c1-38-29-8-3-7-27-28(31(37)34-20-22-5-2-6-23(32)19-22)21-36(30(27)29)16-4-15-35-17-13-26(14-18-35)39-25-11-9-24(33)10-12-25/h2-3,5-12,19,21,26H,4,13-18,20H2,1H3,(H,34,37).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide?
N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide has a molecular weight of 550.07 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).