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

C22H27IN2 — CID 3375410

IUPAC4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1ccc2[nH]c(-c3ccccc3I)c(CCCCN)c2c1
InChIInChI=1S/C22H27IN2/c1-3-15(2)16-11-12-21-19(14-16)17(8-6-7-13-24)22(25-21)18-9-4-5-10-20(18)23/h4-5,9-12,14-15,25H,3,6-8,13,24H2,1-2H3
InChIKeyILKXJNMHIRBVBV-UHFFFAOYSA-N
MW446.38 g/mol
LogP6.23
Rot. Bonds7

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

4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3375410) has the molecular formula C22H27IN2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3375410
Molecular FormulaC22H27IN2
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCC(C)c1ccc2[nH]c(-c3ccccc3I)c(CCCCN)c2c1
InChIInChI=1S/C22H27IN2/c1-3-15(2)16-11-12-21-19(14-16)17(8-6-7-13-24)22(25-21)18-9-4-5-10-20(18)23/h4-5,9-12,14-15,25H,3,6-8,13,24H2,1-2H3
InChIKeyILKXJNMHIRBVBV-UHFFFAOYSA-N
XLogP6.23
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(5-bromoquinolin-8-yl)-5-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 3963169
4-[5-butan-2-yl-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3357825
4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 3472780
2-[5-[(2R)-butan-2-yl]-2-methyl-1H-indol-3-yl]ethanamine
CID 1381973
4-[5-butan-2-yl-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3252240
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
2-[5-butan-2-yl-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 5180331

Frequently Asked Questions

What is the IUPAC name of 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine (CID 3375410) is 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine is CCC(C)c1ccc2[nH]c(-c3ccccc3I)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ILKXJNMHIRBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN2/c1-3-15(2)16-11-12-21-19(14-16)17(8-6-7-13-24)22(25-21)18-9-4-5-10-20(18)23/h4-5,9-12,14-15,25H,3,6-8,13,24H2,1-2H3.
What are the key properties of 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 446.38 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butan-2-yl-2-(2-iodophenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3375410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).