3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine

C26H32N6O2 — CID 101400139

IUPAC3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine
SMILESCCN(CC)n1nc2ccc(OC)cc2c1C#Cc1c2cc(OC)ccc2nn1N(CC)CC
InChIInChI=1S/C26H32N6O2/c1-7-29(8-2)31-25(21-17-19(33-5)11-13-23(21)27-31)15-16-26-22-18-20(34-6)12-14-24(22)28-32(26)30(9-3)10-4/h11-14,17-18H,7-10H2,1-6H3
InChIKeyFLCWAZHFQYRQRZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.76
Rot. Bonds8

About 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine

3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine (PubChem CID 101400139) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine
PubChem CID101400139
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine
SMILESCCN(CC)n1nc2ccc(OC)cc2c1C#Cc1c2cc(OC)ccc2nn1N(CC)CC
InChIInChI=1S/C26H32N6O2/c1-7-29(8-2)31-25(21-17-19(33-5)11-13-23(21)27-31)15-16-26-22-18-20(34-6)12-14-24(22)28-32(26)30(9-3)10-4/h11-14,17-18H,7-10H2,1-6H3
InChIKeyFLCWAZHFQYRQRZ-UHFFFAOYSA-N
XLogP3.76
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine?
The IUPAC name of 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine (CID 101400139) is 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine.
What is the SMILES notation for 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine?
The canonical SMILES for 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine is CCN(CC)n1nc2ccc(OC)cc2c1C#Cc1c2cc(OC)ccc2nn1N(CC)CC.
What is the InChIKey of 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine?
The InChIKey is FLCWAZHFQYRQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-7-29(8-2)31-25(21-17-19(33-5)11-13-23(21)27-31)15-16-26-22-18-20(34-6)12-14-24(22)28-32(26)30(9-3)10-4/h11-14,17-18H,7-10H2,1-6H3.
What are the key properties of 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine?
3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine has a molecular weight of 460.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)-5-methoxyindazol-3-yl]ethynyl]-N,N-diethyl-5-methoxyindazol-2-amine is sourced from PubChem (CID 101400139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).