[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid

C16H16ClN3O3S — CID 174242689

IUPAC[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid
SMILESCCc1c(CNC(=O)O)[nH]c2cc(OCc3cscn3)c(Cl)cc12
InChIInChI=1S/C16H16ClN3O3S/c1-2-10-11-3-12(17)15(23-6-9-7-24-8-19-9)4-13(11)20-14(10)5-18-16(21)22/h3-4,7-8,18,20H,2,5-6H2,1H3,(H,21,22)
InChIKeyRMFFRTWWBVTHIO-UHFFFAOYSA-N
MW365.84 g/mol
LogP4.19
Rot. Bonds6

About [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid

[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid (PubChem CID 174242689) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid
PubChem CID174242689
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid
SMILESCCc1c(CNC(=O)O)[nH]c2cc(OCc3cscn3)c(Cl)cc12
InChIInChI=1S/C16H16ClN3O3S/c1-2-10-11-3-12(17)15(23-6-9-7-24-8-19-9)4-13(11)20-14(10)5-18-16(21)22/h3-4,7-8,18,20H,2,5-6H2,1H3,(H,21,22)
InChIKeyRMFFRTWWBVTHIO-UHFFFAOYSA-N
XLogP4.19
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid?
The IUPAC name of [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid (CID 174242689) is [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid?
The canonical SMILES for [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid is CCc1c(CNC(=O)O)[nH]c2cc(OCc3cscn3)c(Cl)cc12.
What is the InChIKey of [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid?
The InChIKey is RMFFRTWWBVTHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-2-10-11-3-12(17)15(23-6-9-7-24-8-19-9)4-13(11)20-14(10)5-18-16(21)22/h3-4,7-8,18,20H,2,5-6H2,1H3,(H,21,22).
What are the key properties of [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid?
[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid has a molecular weight of 365.84 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid is sourced from PubChem (CID 174242689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).