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

C21H21N3OS — CID 5253116

IUPAC4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nccs2)[nH]c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C21H21N3OS/c22-11-5-4-8-17-18-14-16(25-15-6-2-1-3-7-15)9-10-19(18)24-20(17)21-23-12-13-26-21/h1-3,6-7,9-10,12-14,24H,4-5,8,11,22H2
InChIKeyBDFNFWRKCIRTOY-UHFFFAOYSA-N
MW363.49 g/mol
LogP5.37
Rot. Bonds7

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

4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5253116) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID5253116
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nccs2)[nH]c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C21H21N3OS/c22-11-5-4-8-17-18-14-16(25-15-6-2-1-3-7-15)9-10-19(18)24-20(17)21-23-12-13-26-21/h1-3,6-7,9-10,12-14,24H,4-5,8,11,22H2
InChIKeyBDFNFWRKCIRTOY-UHFFFAOYSA-N
XLogP5.37
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-methyl-2-pyridinyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 4310316
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
4-[2-(2-methylquinolin-5-yl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3934944
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4993717
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3291203
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917
4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5131275
4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3930669
4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 4012786
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862

Frequently Asked Questions

What is the IUPAC name of 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (CID 5253116) is 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2nccs2)[nH]c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is BDFNFWRKCIRTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c22-11-5-4-8-17-18-14-16(25-15-6-2-1-3-7-15)9-10-19(18)24-20(17)21-23-12-13-26-21/h1-3,6-7,9-10,12-14,24H,4-5,8,11,22H2.
What are the key properties of 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 363.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5253116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).