N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride

C25H30Cl2N2 — CID 17210334

IUPACN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
SMILESCc1c(CNCCC2=CCCCC2)c2ccccc2n1Cc1ccccc1Cl.Cl
InChIInChI=1S/C25H29ClN2.ClH/c1-19-23(17-27-16-15-20-9-3-2-4-10-20)22-12-6-8-14-25(22)28(19)18-21-11-5-7-13-24(21)26;/h5-9,11-14,27H,2-4,10,15-18H2,1H3;1H
InChIKeyNGCSZCSMGCGUDS-UHFFFAOYSA-N
MW429.44 g/mol
LogP7.05
Rot. Bonds7

About N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride (PubChem CID 17210334) has the molecular formula C25H30Cl2N2 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
PubChem CID17210334
Molecular FormulaC25H30Cl2N2
Molecular Weight429.44 g/mol
Exact Mass428.18
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
SMILESCc1c(CNCCC2=CCCCC2)c2ccccc2n1Cc1ccccc1Cl.Cl
InChIInChI=1S/C25H29ClN2.ClH/c1-19-23(17-27-16-15-20-9-3-2-4-10-20)22-12-6-8-14-25(22)28(19)18-21-11-5-7-13-24(21)26;/h5-9,11-14,27H,2-4,10,15-18H2,1H3;1H
InChIKeyNGCSZCSMGCGUDS-UHFFFAOYSA-N
XLogP7.05
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 17158091
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
CID 17157200
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17159795
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylpropan-1-amine
CID 17157762
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157525
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210034
1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
CID 17157830
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891371
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
CID 17157793
1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride
CID 17159480
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 17157794
(2R)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 41449135

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride (CID 17210334) is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride is Cc1c(CNCCC2=CCCCC2)c2ccccc2n1Cc1ccccc1Cl.Cl.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
The InChIKey is NGCSZCSMGCGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2.ClH/c1-19-23(17-27-16-15-20-9-3-2-4-10-20)22-12-6-8-14-25(22)28(19)18-21-11-5-7-13-24(21)26;/h5-9,11-14,27H,2-4,10,15-18H2,1H3;1H.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride has a molecular weight of 429.44 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride is sourced from PubChem (CID 17210334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).