(3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine

C28H32Cl2N2 — CID 124911801

IUPAC(3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4cn(Cc5c(Cl)cccc5Cl)c5ccccc45)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H32Cl2N2/c1-26-10-19-11-27(2,16-26)18-28(12-19,17-26)31-13-20-14-32(25-9-4-3-6-21(20)25)15-22-23(29)7-5-8-24(22)30/h3-9,14,19,31H,10-13,15-18H2,1-2H3/t19?,26-,27+,28?
InChIKeyULROYJBJNQEPGT-PFLDBYBHSA-N
MW467.48 g/mol
LogP7.84
Rot. Bonds5

About (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 124911801) has the molecular formula C28H32Cl2N2 and a molecular weight of 467.48 g/mol. Its IUPAC name is (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID124911801
Molecular FormulaC28H32Cl2N2
Molecular Weight467.48 g/mol
Exact Mass466.19
IUPAC Name(3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4cn(Cc5c(Cl)cccc5Cl)c5ccccc45)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H32Cl2N2/c1-26-10-19-11-27(2,16-26)18-28(12-19,17-26)31-13-20-14-32(25-9-4-3-6-21(20)25)15-22-23(29)7-5-8-24(22)30/h3-9,14,19,31H,10-13,15-18H2,1-2H3/t19?,26-,27+,28?
InChIKeyULROYJBJNQEPGT-PFLDBYBHSA-N
XLogP7.84
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine (CID 124911801) is (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine is C[C@]12CC3CC(NCc4cn(Cc5c(Cl)cccc5Cl)c5ccccc45)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is ULROYJBJNQEPGT-PFLDBYBHSA-N. The full InChI is InChI=1S/C28H32Cl2N2/c1-26-10-19-11-27(2,16-26)18-28(12-19,17-26)31-13-20-14-32(25-9-4-3-6-21(20)25)15-22-23(29)7-5-8-24(22)30/h3-9,14,19,31H,10-13,15-18H2,1-2H3/t19?,26-,27+,28?.
What are the key properties of (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 467.48 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 124911801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).