N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

C27H29Cl3N2 — CID 17211445

IUPACN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCc1c(CNC(C)CCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C27H28Cl2N2.ClH/c1-19(12-13-21-8-4-3-5-9-21)30-17-25-20(2)31(27-11-7-6-10-24(25)27)18-22-14-15-23(28)16-26(22)29;/h3-11,14-16,19,30H,12-13,17-18H2,1-2H3;1H
InChIKeyFOGSUDBIXGJDPV-UHFFFAOYSA-N
MW487.90 g/mol
LogP7.84
Rot. Bonds8

About N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211445) has the molecular formula C27H29Cl3N2 and a molecular weight of 487.90 g/mol. Its IUPAC name is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211445
Molecular FormulaC27H29Cl3N2
Molecular Weight487.90 g/mol
Exact Mass486.14
IUPAC NameN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCc1c(CNC(C)CCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C27H28Cl2N2.ClH/c1-19(12-13-21-8-4-3-5-9-21)30-17-25-20(2)31(27-11-7-6-10-24(25)27)18-22-14-15-23(28)16-26(22)29;/h3-11,14-16,19,30H,12-13,17-18H2,1-2H3;1H
InChIKeyFOGSUDBIXGJDPV-UHFFFAOYSA-N
XLogP7.84
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.90
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
CID 17157793
(2R)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 41449135
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 17157794
2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17159682
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 17158162
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]pentan-1-amine
CID 17157655
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]hexan-1-amine
CID 17157689
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylbutan-2-amine
CID 17211023
1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
CID 20957790
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylpropan-1-amine
CID 17157762
1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
CID 53207172
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211445) is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is Cc1c(CNC(C)CCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is FOGSUDBIXGJDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2.ClH/c1-19(12-13-21-8-4-3-5-9-21)30-17-25-20(2)31(27-11-7-6-10-24(25)27)18-22-14-15-23(28)16-26(22)29;/h3-11,14-16,19,30H,12-13,17-18H2,1-2H3;1H.
What are the key properties of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 487.90 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).