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

C18H21FIN3S — CID 59542947

IUPACN-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
SMILESFc1cc(NC2CCCC2)c2[nH]c(C3=N[C@H](CCI)CS3)cc2c1
InChIInChI=1S/C18H21FIN3S/c19-12-7-11-8-16(18-22-14(5-6-20)10-24-18)23-17(11)15(9-12)21-13-3-1-2-4-13/h7-9,13-14,21,23H,1-6,10H2/t14-/m1/s1
InChIKeyPBYRXDJUXQSZDM-CQSZACIVSA-N
MW457.36 g/mol
LogP5.35
Rot. Bonds5

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

N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine (PubChem CID 59542947) has the molecular formula C18H21FIN3S and a molecular weight of 457.36 g/mol. Its IUPAC name is N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine.

Molecular Properties

Compound NameN-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
PubChem CID59542947
Molecular FormulaC18H21FIN3S
Molecular Weight457.36 g/mol
Exact Mass457.05
IUPAC NameN-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
SMILESFc1cc(NC2CCCC2)c2[nH]c(C3=N[C@H](CCI)CS3)cc2c1
InChIInChI=1S/C18H21FIN3S/c19-12-7-11-8-16(18-22-14(5-6-20)10-24-18)23-17(11)15(9-12)21-13-3-1-2-4-13/h7-9,13-14,21,23H,1-6,10H2/t14-/m1/s1
InChIKeyPBYRXDJUXQSZDM-CQSZACIVSA-N
XLogP5.35
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
The IUPAC name of N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine (CID 59542947) is N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine.
What is the SMILES notation for N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
The canonical SMILES for N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine is Fc1cc(NC2CCCC2)c2[nH]c(C3=N[C@H](CCI)CS3)cc2c1.
What is the InChIKey of N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
The InChIKey is PBYRXDJUXQSZDM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21FIN3S/c19-12-7-11-8-16(18-22-14(5-6-20)10-24-18)23-17(11)15(9-12)21-13-3-1-2-4-13/h7-9,13-14,21,23H,1-6,10H2/t14-/m1/s1.
What are the key properties of N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine has a molecular weight of 457.36 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-fluoro-2-[(4R)-4-(2-iodoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine is sourced from PubChem (CID 59542947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).