N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C26H24Cl2N6S — CID 17158621

IUPACN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCc1c(CNCCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N6S/c1-18-23(16-29-13-14-35-26-30-31-32-34(26)21-7-3-2-4-8-21)22-9-5-6-10-25(22)33(18)17-19-11-12-20(27)15-24(19)28/h2-12,15,29H,13-14,16-17H2,1H3
InChIKeyNGAXOYPGLMIJDN-UHFFFAOYSA-N
MW523.49 g/mol
LogP6.16
Rot. Bonds9

About N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 17158621) has the molecular formula C26H24Cl2N6S and a molecular weight of 523.49 g/mol. Its IUPAC name is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID17158621
Molecular FormulaC26H24Cl2N6S
Molecular Weight523.49 g/mol
Exact Mass522.12
IUPAC NameN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCc1c(CNCCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N6S/c1-18-23(16-29-13-14-35-26-30-31-32-34(26)21-7-3-2-4-8-21)22-9-5-6-10-25(22)33(18)17-19-11-12-20(27)15-24(19)28/h2-12,15,29H,13-14,16-17H2,1H3
InChIKeyNGAXOYPGLMIJDN-UHFFFAOYSA-N
XLogP6.16
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17158659
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17158619
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]pentan-1-amine
CID 17157655
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]hexan-1-amine
CID 17157689
2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17159682
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724703
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333312
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724734
N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333317
N-[(1-methylindol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114504
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 17158621) is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is Cc1c(CNCCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is NGAXOYPGLMIJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6S/c1-18-23(16-29-13-14-35-26-30-31-32-34(26)21-7-3-2-4-8-21)22-9-5-6-10-25(22)33(18)17-19-11-12-20(27)15-24(19)28/h2-12,15,29H,13-14,16-17H2,1H3.
What are the key properties of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 523.49 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 17158621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).