2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate

C17H17FN4O3 — CID 175387858

IUPAC2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate
SMILESNC(=O)OCCOc1cc(F)ccc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C17H17FN4O3/c18-12-3-2-11(15(9-12)24-5-6-25-17(20)23)7-10-1-4-14-13(8-10)16(19)22-21-14/h1-4,8-9H,5-7H2,(H2,20,23)(H3,19,21,22)
InChIKeyXMCALBBLAJLFGC-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.35
Rot. Bonds6

About 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate

2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate (PubChem CID 175387858) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate.

Molecular Properties

Compound Name2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate
PubChem CID175387858
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate
SMILESNC(=O)OCCOc1cc(F)ccc1Cc1ccc2[nH]nc(N)c2c1
InChIInChI=1S/C17H17FN4O3/c18-12-3-2-11(15(9-12)24-5-6-25-17(20)23)7-10-1-4-14-13(8-10)16(19)22-21-14/h1-4,8-9H,5-7H2,(H2,20,23)(H3,19,21,22)
InChIKeyXMCALBBLAJLFGC-UHFFFAOYSA-N
XLogP2.35
TPSA116.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate?
The IUPAC name of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate (CID 175387858) is 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate.
What is the SMILES notation for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate?
The canonical SMILES for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate is NC(=O)OCCOc1cc(F)ccc1Cc1ccc2[nH]nc(N)c2c1.
What is the InChIKey of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate?
The InChIKey is XMCALBBLAJLFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c18-12-3-2-11(15(9-12)24-5-6-25-17(20)23)7-10-1-4-14-13(8-10)16(19)22-21-14/h1-4,8-9H,5-7H2,(H2,20,23)(H3,19,21,22).
What are the key properties of 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate?
2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate has a molecular weight of 344.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-1H-indazol-5-yl)methyl]-5-fluorophenoxy]ethyl carbamate is sourced from PubChem (CID 175387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).