3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol

C27H30Cl2N2O — CID 17216851

IUPAC3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol
SMILESCc1c(CNC23CC4CC(CC(O)(C4)C2)C3)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2N2O/c1-17-23(14-30-26-10-18-8-19(11-26)13-27(32,12-18)16-26)22-4-2-3-5-25(22)31(17)15-20-6-7-21(28)9-24(20)29/h2-7,9,18-19,30,32H,8,10-16H2,1H3
InChIKeyHMWSAEOGWTZSRW-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.48
Rot. Bonds5

About 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol

3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol (PubChem CID 17216851) has the molecular formula C27H30Cl2N2O and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol
PubChem CID17216851
Molecular FormulaC27H30Cl2N2O
Molecular Weight469.46 g/mol
Exact Mass468.17
IUPAC Name3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol
SMILESCc1c(CNC23CC4CC(CC(O)(C4)C2)C3)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H30Cl2N2O/c1-17-23(14-30-26-10-18-8-19(11-26)13-27(32,12-18)16-26)22-4-2-3-5-25(22)31(17)15-20-6-7-21(28)9-24(20)29/h2-7,9,18-19,30,32H,8,10-16H2,1H3
InChIKeyHMWSAEOGWTZSRW-UHFFFAOYSA-N
XLogP6.48
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol?
The IUPAC name of 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol (CID 17216851) is 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol.
What is the SMILES notation for 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol?
The canonical SMILES for 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol is Cc1c(CNC23CC4CC(CC(O)(C4)C2)C3)c2ccccc2n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol?
The InChIKey is HMWSAEOGWTZSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O/c1-17-23(14-30-26-10-18-8-19(11-26)13-27(32,12-18)16-26)22-4-2-3-5-25(22)31(17)15-20-6-7-21(28)9-24(20)29/h2-7,9,18-19,30,32H,8,10-16H2,1H3.
What are the key properties of 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol?
3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol has a molecular weight of 469.46 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]adamantan-1-ol is sourced from PubChem (CID 17216851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).