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

C19H21IN2 — CID 3329272

IUPAC4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3cccc(I)c3)c(CCCCN)c2c1
InChIInChI=1S/C19H21IN2/c1-13-8-9-18-17(11-13)16(7-2-3-10-21)19(22-18)14-5-4-6-15(20)12-14/h4-6,8-9,11-12,22H,2-3,7,10,21H2,1H3
InChIKeyWLBDKNKZTIOPQA-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.03
Rot. Bonds5

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

4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3329272) has the molecular formula C19H21IN2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3329272
Molecular FormulaC19H21IN2
Molecular Weight404.30 g/mol
Exact Mass404.07
IUPAC Name4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2[nH]c(-c3cccc(I)c3)c(CCCCN)c2c1
InChIInChI=1S/C19H21IN2/c1-13-8-9-18-17(11-13)16(7-2-3-10-21)19(22-18)14-5-4-6-15(20)12-14/h4-6,8-9,11-12,22H,2-3,7,10,21H2,1H3
InChIKeyWLBDKNKZTIOPQA-UHFFFAOYSA-N
XLogP5.03
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.03
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'}

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Related Compounds

4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
4-(5-iodo-2-pyridin-3-yl-1H-indol-3-yl)butan-1-amine
CID 3287232
4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 4021265
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 3953124
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3340482
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3571200

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine (CID 3329272) is 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine is Cc1ccc2[nH]c(-c3cccc(I)c3)c(CCCCN)c2c1.
What is the InChIKey of 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is WLBDKNKZTIOPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2/c1-13-8-9-18-17(11-13)16(7-2-3-10-21)19(22-18)14-5-4-6-15(20)12-14/h4-6,8-9,11-12,22H,2-3,7,10,21H2,1H3.
What are the key properties of 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 404.30 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-iodophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3329272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).