N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide

C30H31ClFN3O2 — CID 58968351

IUPACN-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C30H31ClFN3O2/c31-28-8-3-1-6-22(28)20-33-30(36)27-21-35(29-9-4-2-7-26(27)29)17-5-16-34-18-14-25(15-19-34)37-24-12-10-23(32)11-13-24/h1-4,6-13,21,25H,5,14-20H2,(H,33,36)
InChIKeyLYWTUEUCZDLMSC-UHFFFAOYSA-N
MW520.05 g/mol
LogP6.30
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide

N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide (PubChem CID 58968351) has the molecular formula C30H31ClFN3O2 and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide
PubChem CID58968351
Molecular FormulaC30H31ClFN3O2
Molecular Weight520.05 g/mol
Exact Mass519.21
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C30H31ClFN3O2/c31-28-8-3-1-6-22(28)20-33-30(36)27-21-35(29-9-4-2-7-26(27)29)17-5-16-34-18-14-25(15-19-34)37-24-12-10-23(32)11-13-24/h1-4,6-13,21,25H,5,14-20H2,(H,33,36)
InChIKeyLYWTUEUCZDLMSC-UHFFFAOYSA-N
XLogP6.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide (CID 58968351) is N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide is O=C(NCc1ccccc1Cl)c1cn(CCCN2CCC(Oc3ccc(F)cc3)CC2)c2ccccc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide?
The InChIKey is LYWTUEUCZDLMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O2/c31-28-8-3-1-6-22(28)20-33-30(36)27-21-35(29-9-4-2-7-26(27)29)17-5-16-34-18-14-25(15-19-34)37-24-12-10-23(32)11-13-24/h1-4,6-13,21,25H,5,14-20H2,(H,33,36).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide has a molecular weight of 520.05 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 58968351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).