5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine

C18H21FIN3OS — CID 59543019

IUPAC5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine
SMILESFc1cc(NC2CCOCC2)c2[nH]c(C3=N[C@H](CCI)CS3)cc2c1
InChIInChI=1S/C18H21FIN3OS/c19-12-7-11-8-16(18-22-14(1-4-20)10-25-18)23-17(11)15(9-12)21-13-2-5-24-6-3-13/h7-9,13-14,21,23H,1-6,10H2/t14-/m1/s1
InChIKeyQOHCYYZLRMSMHX-CQSZACIVSA-N
MW473.36 g/mol
LogP4.59
Rot. Bonds5

About 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine

5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine (PubChem CID 59543019) has the molecular formula C18H21FIN3OS and a molecular weight of 473.36 g/mol. Its IUPAC name is 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine.

Molecular Properties

Compound Name5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine
PubChem CID59543019
Molecular FormulaC18H21FIN3OS
Molecular Weight473.36 g/mol
Exact Mass473.04
IUPAC Name5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine
SMILESFc1cc(NC2CCOCC2)c2[nH]c(C3=N[C@H](CCI)CS3)cc2c1
InChIInChI=1S/C18H21FIN3OS/c19-12-7-11-8-16(18-22-14(1-4-20)10-25-18)23-17(11)15(9-12)21-13-2-5-24-6-3-13/h7-9,13-14,21,23H,1-6,10H2/t14-/m1/s1
InChIKeyQOHCYYZLRMSMHX-CQSZACIVSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine?
The IUPAC name of 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine (CID 59543019) is 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine.
What is the SMILES notation for 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine?
The canonical SMILES for 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine is Fc1cc(NC2CCOCC2)c2[nH]c(C3=N[C@H](CCI)CS3)cc2c1.
What is the InChIKey of 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine?
The InChIKey is QOHCYYZLRMSMHX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21FIN3OS/c19-12-7-11-8-16(18-22-14(1-4-20)10-25-18)23-17(11)15(9-12)21-13-2-5-24-6-3-13/h7-9,13-14,21,23H,1-6,10H2/t14-/m1/s1.
What are the key properties of 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine?
5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine has a molecular weight of 473.36 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-N-(oxan-4-yl)-1H-indol-7-amine is sourced from PubChem (CID 59543019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).