N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C31H34ClN3O2 — CID 91463640

IUPACN-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccccc1-n1c(CN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)cc2ccc(Cl)cc21
InChIInChI=1S/C31H34ClN3O2/c1-21(2)31(36)33-26-8-6-7-23(17-26)22-13-15-34(16-14-22)20-27-18-24-11-12-25(32)19-29(24)35(27)28-9-4-5-10-30(28)37-3/h4-12,17-19,21-22H,13-16,20H2,1-3H3,(H,33,36)
InChIKeyJMRRNVNICLZBKN-UHFFFAOYSA-N
MW516.09 g/mol
LogP7.27
Rot. Bonds7

About N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 91463640) has the molecular formula C31H34ClN3O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID91463640
Molecular FormulaC31H34ClN3O2
Molecular Weight516.09 g/mol
Exact Mass515.23
IUPAC NameN-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccccc1-n1c(CN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)cc2ccc(Cl)cc21
InChIInChI=1S/C31H34ClN3O2/c1-21(2)31(36)33-26-8-6-7-23(17-26)22-13-15-34(16-14-22)20-27-18-24-11-12-25(32)19-29(24)35(27)28-9-4-5-10-30(28)37-3/h4-12,17-19,21-22H,13-16,20H2,1-3H3,(H,33,36)
InChIKeyJMRRNVNICLZBKN-UHFFFAOYSA-N
XLogP7.27
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-[[6-chloro-1-(2-chlorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048772
N-[3-[1-[[1-(2-chlorophenyl)indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049142
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834
N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049398
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344
N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048684
N-[3-[1-[[1-[2-[fluoro-bis(phosphanyl)methyl]phenyl]indol-4-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 142203482
2-methyl-N-[3-[1-[[4-(3H-pyridazin-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 142203769
2-methyl-N-[3-[1-[[4-(3-methylbutoxy)naphthalen-1-yl]methyl]piperidin-4-yl]phenyl]propanamide
CID 22048876

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 91463640) is N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is COc1ccccc1-n1c(CN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)cc2ccc(Cl)cc21.
What is the InChIKey of N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is JMRRNVNICLZBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2/c1-21(2)31(36)33-26-8-6-7-23(17-26)22-13-15-34(16-14-22)20-27-18-24-11-12-25(32)19-29(24)35(27)28-9-4-5-10-30(28)37-3/h4-12,17-19,21-22H,13-16,20H2,1-3H3,(H,33,36).
What are the key properties of N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 516.09 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[6-chloro-1-(2-methoxyphenyl)indol-2-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 91463640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).