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

C33H38N2O — CID 3966989

IUPAC4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc2ccccc2cc1-c1[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1CCCCN
InChIInChI=1S/C33H38N2O/c1-36-31-16-25-7-3-2-6-24(25)15-29(31)32-27(8-4-5-11-34)28-17-26(9-10-30(28)35-32)33-18-21-12-22(19-33)14-23(13-21)20-33/h2-3,6-7,9-10,15-17,21-23,35H,4-5,8,11-14,18-20,34H2,1H3
InChIKeyLZEQCOSFXUSPBX-UHFFFAOYSA-N
MW478.68 g/mol
LogP7.75
Rot. Bonds7

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

4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3966989) has the molecular formula C33H38N2O and a molecular weight of 478.68 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID3966989
Molecular FormulaC33H38N2O
Molecular Weight478.68 g/mol
Exact Mass478.30
IUPAC Name4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc2ccccc2cc1-c1[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1CCCCN
InChIInChI=1S/C33H38N2O/c1-36-31-16-25-7-3-2-6-24(25)15-29(31)32-27(8-4-5-11-34)28-17-26(9-10-30(28)35-32)33-18-21-12-22(19-33)14-23(13-21)20-33/h2-3,6-7,9-10,15-17,21-23,35H,4-5,8,11-14,18-20,34H2,1H3
InChIKeyLZEQCOSFXUSPBX-UHFFFAOYSA-N
XLogP7.75
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3681691
4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5195253
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 5031187
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 4281655
4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4543736
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine (CID 3966989) is 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine is COc1cc2ccccc2cc1-c1[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1CCCCN.
What is the InChIKey of 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is LZEQCOSFXUSPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O/c1-36-31-16-25-7-3-2-6-24(25)15-29(31)32-27(8-4-5-11-34)28-17-26(9-10-30(28)35-32)33-18-21-12-22(19-33)14-23(13-21)20-33/h2-3,6-7,9-10,15-17,21-23,35H,4-5,8,11-14,18-20,34H2,1H3.
What are the key properties of 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 478.68 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3966989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).