N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine

C27H37FN4 — CID 167070651

IUPACN-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine
SMILESCN(CCCCCN(Cc1cccc(F)n1)Cc1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C27H37FN4/c1-31(24-12-4-2-5-13-24)17-8-3-9-18-32(21-23-11-10-16-27(28)30-23)20-22-19-29-26-15-7-6-14-25(22)26/h6-7,10-11,14-16,19,24,29H,2-5,8-9,12-13,17-18,20-21H2,1H3
InChIKeyAOBAVEMCGYTJGU-UHFFFAOYSA-N
MW436.62 g/mol
LogP6.14
Rot. Bonds11

About N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine

N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine (PubChem CID 167070651) has the molecular formula C27H37FN4 and a molecular weight of 436.62 g/mol. Its IUPAC name is N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine.

Molecular Properties

Compound NameN-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine
PubChem CID167070651
Molecular FormulaC27H37FN4
Molecular Weight436.62 g/mol
Exact Mass436.30
IUPAC NameN-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine
SMILESCN(CCCCCN(Cc1cccc(F)n1)Cc1c[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C27H37FN4/c1-31(24-12-4-2-5-13-24)17-8-3-9-18-32(21-23-11-10-16-27(28)30-23)20-22-19-29-26-15-7-6-14-25(22)26/h6-7,10-11,14-16,19,24,29H,2-5,8-9,12-13,17-18,20-21H2,1H3
InChIKeyAOBAVEMCGYTJGU-UHFFFAOYSA-N
XLogP6.14
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine
CID 163299374
N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine
CID 167070551
N-cyclopentyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)butane-1,4-diamine
CID 163299219
2-(1H-indol-3-yl)-N,N-bis[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 101188499
N'-[(2-fluoro-4-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)pentane-1,5-diamine
CID 167070599
N-(1H-indol-3-ylmethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61231228
4-N-(1H-indol-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
CID 79123075
3-cyclohexyl-1-(1H-indol-3-ylmethyl)-1-methylurea
CID 110749007
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
CID 53206710
(2S)-2-amino-N-cyclohexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 119955571
N-cyclohexyl-N'-[(2-fluoro-3-pyridinyl)methyl]-N-methyl-N'-[(1-pyrrolidin-1-ylsulfonylindol-3-yl)methyl]butane-1,4-diamine
CID 170541769

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine?
The IUPAC name of N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine (CID 167070651) is N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine.
What is the SMILES notation for N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine?
The canonical SMILES for N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine is CN(CCCCCN(Cc1cccc(F)n1)Cc1c[nH]c2ccccc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine?
The InChIKey is AOBAVEMCGYTJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4/c1-31(24-12-4-2-5-13-24)17-8-3-9-18-32(21-23-11-10-16-27(28)30-23)20-22-19-29-26-15-7-6-14-25(22)26/h6-7,10-11,14-16,19,24,29H,2-5,8-9,12-13,17-18,20-21H2,1H3.
What are the key properties of N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine?
N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine has a molecular weight of 436.62 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine is sourced from PubChem (CID 167070651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).