N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride

C27H39Cl2N3 — CID 159399992

IUPACN'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride
SMILESCc1ccccc1-c1ccc2c(c1)c(CCCNCCCN)cn2C1CCCCC1.Cl.Cl
InChIInChI=1S/C27H37N3.2ClH/c1-21-9-5-6-13-25(21)22-14-15-27-26(19-22)23(10-7-17-29-18-8-16-28)20-30(27)24-11-3-2-4-12-24;;/h5-6,9,13-15,19-20,24,29H,2-4,7-8,10-12,16-18,28H2,1H3;2*1H
InChIKeyFTEMAMMYYHQJAQ-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.84
Rot. Bonds9

About N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride

N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride (PubChem CID 159399992) has the molecular formula C27H39Cl2N3 and a molecular weight of 476.54 g/mol. Its IUPAC name is N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride
PubChem CID159399992
Molecular FormulaC27H39Cl2N3
Molecular Weight476.54 g/mol
Exact Mass475.25
IUPAC NameN'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride
SMILESCc1ccccc1-c1ccc2c(c1)c(CCCNCCCN)cn2C1CCCCC1.Cl.Cl
InChIInChI=1S/C27H37N3.2ClH/c1-21-9-5-6-13-25(21)22-14-15-27-26(19-22)23(10-7-17-29-18-8-16-28)20-30(27)24-11-3-2-4-12-24;;/h5-6,9,13-15,19-20,24,29H,2-4,7-8,10-12,16-18,28H2,1H3;2*1H
InChIKeyFTEMAMMYYHQJAQ-UHFFFAOYSA-N
XLogP6.84
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride with MolForge

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Related Compounds

1,3-bis(cyclohexylmethyl)-5-(2-methylphenyl)indole
CID 142579626
N'-[3-(1-cyclohexylindol-3-yl)-3-cyclopentylpropyl]propane-1,3-diamine
CID 142579659
3-(1-cyclopropyl-6-methylindol-3-yl)propan-1-amine
CID 115036861
N'-[3-(1-cyclohexyl-5-isocyanoindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,3-diamine
CID 158039799
3-(1-cyclopentylindol-3-yl)-N,N-dimethylpropan-1-amine
CID 170866965
2-(1-cyclopropylindol-3-yl)ethanamine
CID 105453045
2-(5-chloro-1-cyclopentylindol-3-yl)acetic acid
CID 83785093
3-(1-cyclohexylpyrrol-2-yl)propan-1-amine
CID 170879046
3-N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,2,3-triamine
CID 142579326
2-(1-cyclopropylindol-3-yl)ethanol
CID 22372063
N'-[5-(2-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224164
2-[5-fluoro-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]ethanamine
CID 134563338

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride (CID 159399992) is N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride is Cc1ccccc1-c1ccc2c(c1)c(CCCNCCCN)cn2C1CCCCC1.Cl.Cl.
What is the InChIKey of N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is FTEMAMMYYHQJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3.2ClH/c1-21-9-5-6-13-25(21)22-14-15-27-26(19-22)23(10-7-17-29-18-8-16-28)20-30(27)24-11-3-2-4-12-24;;/h5-6,9,13-15,19-20,24,29H,2-4,7-8,10-12,16-18,28H2,1H3;2*1H.
What are the key properties of N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride?
N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 476.54 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-cyclohexyl-5-(2-methylphenyl)indol-3-yl]propyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 159399992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).