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

C28H33ClN2 — CID 5195253

IUPAC4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C28H33ClN2/c29-23-7-4-21(5-8-23)27-24(3-1-2-10-30)25-14-22(6-9-26(25)31-27)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-9,14,18-20,31H,1-3,10-13,15-17,30H2
InChIKeyDGJAYXCQPRHYFB-UHFFFAOYSA-N
MW433.04 g/mol
LogP7.24
Rot. Bonds6

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

4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5195253) has the molecular formula C28H33ClN2 and a molecular weight of 433.04 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5195253
Molecular FormulaC28H33ClN2
Molecular Weight433.04 g/mol
Exact Mass432.23
IUPAC Name4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C28H33ClN2/c29-23-7-4-21(5-8-23)27-24(3-1-2-10-30)25-14-22(6-9-26(25)31-27)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-9,14,18-20,31H,1-3,10-13,15-17,30H2
InChIKeyDGJAYXCQPRHYFB-UHFFFAOYSA-N
XLogP7.24
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(1-adamantyl)-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3462765
4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3966989
4-[5-(1-adamantyl)-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3681691
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
CID 3688893
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-(5-chloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3657414
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 4039818
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine (CID 5195253) is 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is DGJAYXCQPRHYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2/c29-23-7-4-21(5-8-23)27-24(3-1-2-10-30)25-14-22(6-9-26(25)31-27)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-9,14,18-20,31H,1-3,10-13,15-17,30H2.
What are the key properties of 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 433.04 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5195253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).