1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine

C31H37ClFN5O — CID 129201572

IUPAC1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine
SMILESNCCCn1cc(-c2ccc(OCF)cc2CN)c2cc(CN3CCC(Nc4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C31H37ClFN5O/c32-24-3-1-4-26(17-24)36-25-9-13-37(14-10-25)19-22-5-8-31-29(15-22)30(20-38(31)12-2-11-34)28-7-6-27(39-21-33)16-23(28)18-35/h1,3-8,15-17,20,25,36H,2,9-14,18-19,21,34-35H2
InChIKeyRODFIFLQSUDBLF-UHFFFAOYSA-N
MW550.12 g/mol
LogP6.15
Rot. Bonds11

About 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine

1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine (PubChem CID 129201572) has the molecular formula C31H37ClFN5O and a molecular weight of 550.12 g/mol. Its IUPAC name is 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine
PubChem CID129201572
Molecular FormulaC31H37ClFN5O
Molecular Weight550.12 g/mol
Exact Mass549.27
IUPAC Name1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine
SMILESNCCCn1cc(-c2ccc(OCF)cc2CN)c2cc(CN3CCC(Nc4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C31H37ClFN5O/c32-24-3-1-4-26(17-24)36-25-9-13-37(14-10-25)19-22-5-8-31-29(15-22)30(20-38(31)12-2-11-34)28-7-6-27(39-21-33)16-23(28)18-35/h1,3-8,15-17,20,25,36H,2,9-14,18-19,21,34-35H2
InChIKeyRODFIFLQSUDBLF-UHFFFAOYSA-N
XLogP6.15
TPSA81.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.12
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[(4-methylpiperidin-1-yl)methyl]indol-1-yl]propan-1-amine
CID 129185871
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185967
3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine
CID 129201493
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129193636
3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185779
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
CID 129193571
3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185729
3-[5-(piperidin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193607
3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193478
tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol
CID 145323575
1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193439
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine
CID 129201034

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
The IUPAC name of 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine (CID 129201572) is 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine.
What is the SMILES notation for 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
The canonical SMILES for 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine is NCCCn1cc(-c2ccc(OCF)cc2CN)c2cc(CN3CCC(Nc4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
The InChIKey is RODFIFLQSUDBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN5O/c32-24-3-1-4-26(17-24)36-25-9-13-37(14-10-25)19-22-5-8-31-29(15-22)30(20-38(31)12-2-11-34)28-7-6-27(39-21-33)16-23(28)18-35/h1,3-8,15-17,20,25,36H,2,9-14,18-19,21,34-35H2.
What are the key properties of 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine has a molecular weight of 550.12 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine is sourced from PubChem (CID 129201572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).