4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine

C25H25ClN2O2 — CID 3539638

IUPAC4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc(Oc3ccccc3)cc2c1CCCCN
InChIInChI=1S/C25H25ClN2O2/c1-29-24-13-10-17(26)15-22(24)25-20(9-5-6-14-27)21-16-19(11-12-23(21)28-25)30-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,28H,5-6,9,14,27H2,1H3
InChIKeyUZYJSNMPRGALSE-UHFFFAOYSA-N
MW420.94 g/mol
LogP6.57
Rot. Bonds8

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

4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine (PubChem CID 3539638) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
PubChem CID3539638
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Cl)cc1-c1[nH]c2ccc(Oc3ccccc3)cc2c1CCCCN
InChIInChI=1S/C25H25ClN2O2/c1-29-24-13-10-17(26)15-22(24)25-20(9-5-6-14-27)21-16-19(11-12-23(21)28-25)30-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,28H,5-6,9,14,27H2,1H3
InChIKeyUZYJSNMPRGALSE-UHFFFAOYSA-N
XLogP6.57
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 4645813
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[2-(2-methylquinolin-5-yl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3934944
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
4-[2-(5-methyl-2-pyridinyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 4310316
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4641134
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine (CID 3539638) is 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine is COc1ccc(Cl)cc1-c1[nH]c2ccc(Oc3ccccc3)cc2c1CCCCN.
What is the InChIKey of 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine?
The InChIKey is UZYJSNMPRGALSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-29-24-13-10-17(26)15-22(24)25-20(9-5-6-14-27)21-16-19(11-12-23(21)28-25)30-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,28H,5-6,9,14,27H2,1H3.
What are the key properties of 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine?
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine has a molecular weight of 420.94 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3539638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).