[4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate

C20H21N5O3 — CID 174566877

IUPAC[4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate
SMILESCC(=O)On1ncc2c(NC(=O)NCC3CCc4ccccc4N3)cccc21
InChIInChI=1S/C20H21N5O3/c1-13(26)28-25-19-8-4-7-18(16(19)12-22-25)24-20(27)21-11-15-10-9-14-5-2-3-6-17(14)23-15/h2-8,12,15,23H,9-11H2,1H3,(H2,21,24,27)
InChIKeyIFHWKBHKVNJEMI-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.56
Rot. Bonds4

About [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate

[4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate (PubChem CID 174566877) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate.

Molecular Properties

Compound Name[4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate
PubChem CID174566877
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name[4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate
SMILESCC(=O)On1ncc2c(NC(=O)NCC3CCc4ccccc4N3)cccc21
InChIInChI=1S/C20H21N5O3/c1-13(26)28-25-19-8-4-7-18(16(19)12-22-25)24-20(27)21-11-15-10-9-14-5-2-3-6-17(14)23-15/h2-8,12,15,23H,9-11H2,1H3,(H2,21,24,27)
InChIKeyIFHWKBHKVNJEMI-UHFFFAOYSA-N
XLogP2.56
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate?
The IUPAC name of [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate (CID 174566877) is [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate.
What is the SMILES notation for [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate?
The canonical SMILES for [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate is CC(=O)On1ncc2c(NC(=O)NCC3CCc4ccccc4N3)cccc21.
What is the InChIKey of [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate?
The InChIKey is IFHWKBHKVNJEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(26)28-25-19-8-4-7-18(16(19)12-22-25)24-20(27)21-11-15-10-9-14-5-2-3-6-17(14)23-15/h2-8,12,15,23H,9-11H2,1H3,(H2,21,24,27).
What are the key properties of [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate?
[4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate has a molecular weight of 379.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoylamino)indazol-1-yl] acetate is sourced from PubChem (CID 174566877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).