4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine

C22H27ClN2 — CID 4574426

IUPAC4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
SMILESCC(C)(C)c1ccc(-c2[nH]c3c(Cl)cccc3c2CCCCN)cc1
InChIInChI=1S/C22H27ClN2/c1-22(2,3)16-12-10-15(11-13-16)20-17(7-4-5-14-24)18-8-6-9-19(23)21(18)25-20/h6,8-13,25H,4-5,7,14,24H2,1-3H3
InChIKeyOMQFQLFTEXIYCP-UHFFFAOYSA-N
MW354.93 g/mol
LogP6.07
Rot. Bonds5

About 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine

4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine (PubChem CID 4574426) has the molecular formula C22H27ClN2 and a molecular weight of 354.93 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
PubChem CID4574426
Molecular FormulaC22H27ClN2
Molecular Weight354.93 g/mol
Exact Mass354.19
IUPAC Name4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
SMILESCC(C)(C)c1ccc(-c2[nH]c3c(Cl)cccc3c2CCCCN)cc1
InChIInChI=1S/C22H27ClN2/c1-22(2,3)16-12-10-15(11-13-16)20-17(7-4-5-14-24)18-8-6-9-19(23)21(18)25-20/h6,8-13,25H,4-5,7,14,24H2,1-3H3
InChIKeyOMQFQLFTEXIYCP-UHFFFAOYSA-N
XLogP6.07
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.93
LogP ≤ 56.07
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-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 5165758
4-[7-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3622916
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[7-ethyl-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5034856
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[7-bromo-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5138431
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine
CID 4040816
4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3525870
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[2-(2,3-dichlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 5140210

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine (CID 4574426) is 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine is CC(C)(C)c1ccc(-c2[nH]c3c(Cl)cccc3c2CCCCN)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine?
The InChIKey is OMQFQLFTEXIYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2/c1-22(2,3)16-12-10-15(11-13-16)20-17(7-4-5-14-24)18-8-6-9-19(23)21(18)25-20/h6,8-13,25H,4-5,7,14,24H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine?
4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine has a molecular weight of 354.93 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4574426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).