5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole

C33H38ClFN4O — CID 129200856

IUPAC5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole
SMILESFCOc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C33H38ClFN4O/c34-32-4-2-1-3-28(32)22-38-17-15-37(16-18-38)20-26-5-10-33-30(19-26)31(27-6-8-29(9-7-27)40-24-35)23-39(33)21-25-11-13-36-14-12-25/h1-10,19,23,25,36H,11-18,20-22,24H2
InChIKeyPUKMJROWOMTIIP-UHFFFAOYSA-N
MW561.15 g/mol
LogP6.58
Rot. Bonds9

About 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole (PubChem CID 129200856) has the molecular formula C33H38ClFN4O and a molecular weight of 561.15 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole
PubChem CID129200856
Molecular FormulaC33H38ClFN4O
Molecular Weight561.15 g/mol
Exact Mass560.27
IUPAC Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole
SMILESFCOc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
InChIInChI=1S/C33H38ClFN4O/c34-32-4-2-1-3-28(32)22-38-17-15-37(16-18-38)20-26-5-10-33-30(19-26)31(27-6-8-29(9-7-27)40-24-35)23-39(33)21-25-11-13-36-14-12-25/h1-10,19,23,25,36H,11-18,20-22,24H2
InChIKeyPUKMJROWOMTIIP-UHFFFAOYSA-N
XLogP6.58
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.15
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole (CID 129200856) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole is FCOc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?
The InChIKey is PUKMJROWOMTIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN4O/c34-32-4-2-1-3-28(32)22-38-17-15-37(16-18-38)20-26-5-10-33-30(19-26)31(27-6-8-29(9-7-27)40-24-35)23-39(33)21-25-11-13-36-14-12-25/h1-10,19,23,25,36H,11-18,20-22,24H2.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole has a molecular weight of 561.15 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole is sourced from PubChem (CID 129200856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).