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

C22H27IN2O — CID 3953124

IUPAC4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
SMILESCCCCOc1ccc(-c2[nH]c3ccc(I)cc3c2CCCCN)cc1
InChIInChI=1S/C22H27IN2O/c1-2-3-14-26-18-10-7-16(8-11-18)22-19(6-4-5-13-24)20-15-17(23)9-12-21(20)25-22/h7-12,15,25H,2-6,13-14,24H2,1H3
InChIKeyFJYVQIRZYPZDSB-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.90
Rot. Bonds9

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

4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine (PubChem CID 3953124) has the molecular formula C22H27IN2O and a molecular weight of 462.38 g/mol. Its IUPAC name is 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
PubChem CID3953124
Molecular FormulaC22H27IN2O
Molecular Weight462.38 g/mol
Exact Mass462.12
IUPAC Name4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
SMILESCCCCOc1ccc(-c2[nH]c3ccc(I)cc3c2CCCCN)cc1
InChIInChI=1S/C22H27IN2O/c1-2-3-14-26-18-10-7-16(8-11-18)22-19(6-4-5-13-24)20-15-17(23)9-12-21(20)25-22/h7-12,15,25H,2-6,13-14,24H2,1H3
InChIKeyFJYVQIRZYPZDSB-UHFFFAOYSA-N
XLogP5.90
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(4-butoxyphenyl)-5-iodo-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-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 4021265
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 5031187
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 3291202
4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
CID 3997182
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3329272
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261
4-[3-(4-aminobutyl)-5-ethyl-1H-indol-2-yl]-N,N-dimethylaniline
CID 3525871
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine (CID 3953124) is 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine is CCCCOc1ccc(-c2[nH]c3ccc(I)cc3c2CCCCN)cc1.
What is the InChIKey of 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
The InChIKey is FJYVQIRZYPZDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN2O/c1-2-3-14-26-18-10-7-16(8-11-18)22-19(6-4-5-13-24)20-15-17(23)9-12-21(20)25-22/h7-12,15,25H,2-6,13-14,24H2,1H3.
What are the key properties of 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine?
4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine has a molecular weight of 462.38 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3953124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).