4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine

C30H36N4 — CID 3681691

IUPAC4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCn1c(-c2[nH]c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c2CCCCN)nc2ccccc21
InChIInChI=1S/C30H36N4/c1-34-27-8-3-2-7-26(27)33-29(34)28-23(6-4-5-11-31)24-15-22(9-10-25(24)32-28)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-3,7-10,15,19-21,32H,4-6,11-14,16-18,31H2,1H3
InChIKeyCTQGXCWZODJTTQ-UHFFFAOYSA-N
MW452.65 g/mol
LogP6.47
Rot. Bonds6

About 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine

4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3681691) has the molecular formula C30H36N4 and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID3681691
Molecular FormulaC30H36N4
Molecular Weight452.65 g/mol
Exact Mass452.29
IUPAC Name4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCn1c(-c2[nH]c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c2CCCCN)nc2ccccc21
InChIInChI=1S/C30H36N4/c1-34-27-8-3-2-7-26(27)33-29(34)28-23(6-4-5-11-31)24-15-22(9-10-25(24)32-28)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-3,7-10,15,19-21,32H,4-6,11-14,16-18,31H2,1H3
InChIKeyCTQGXCWZODJTTQ-UHFFFAOYSA-N
XLogP6.47
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3966989
4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5195253
4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3462765
4-[7-ethyl-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4275710
4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
CID 3984234
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
3-(1-methylbenzimidazol-2-yl)-1H-indol-2-ol
CID 135414367
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[5-chloro-2-(2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3577273
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[2-(2-methylquinolin-5-yl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3934944

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine (CID 3681691) is 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine is Cn1c(-c2[nH]c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c2CCCCN)nc2ccccc21.
What is the InChIKey of 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is CTQGXCWZODJTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4/c1-34-27-8-3-2-7-26(27)33-29(34)28-23(6-4-5-11-31)24-15-22(9-10-25(24)32-28)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-3,7-10,15,19-21,32H,4-6,11-14,16-18,31H2,1H3.
What are the key properties of 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 452.65 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3681691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).