1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride

C25H29Cl2N5O — CID 23353973

IUPAC1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride
SMILESCN1CCN(N2C(=O)C(Cc3ccncc3)(Cc3ccncc3)c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C25H27N5O.2ClH/c1-28-14-16-29(17-15-28)30-23-5-3-2-4-22(23)25(24(30)31,18-20-6-10-26-11-7-20)19-21-8-12-27-13-9-21;;/h2-13H,14-19H2,1H3;2*1H
InChIKeyMQAXNKURHJZKKU-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.55
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride

1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride (PubChem CID 23353973) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride
PubChem CID23353973
Molecular FormulaC25H29Cl2N5O
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride
SMILESCN1CCN(N2C(=O)C(Cc3ccncc3)(Cc3ccncc3)c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C25H27N5O.2ClH/c1-28-14-16-29(17-15-28)30-23-5-3-2-4-22(23)25(24(30)31,18-20-6-10-26-11-7-20)19-21-8-12-27-13-9-21;;/h2-13H,14-19H2,1H3;2*1H
InChIKeyMQAXNKURHJZKKU-UHFFFAOYSA-N
XLogP3.55
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride (CID 23353973) is 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride is CN1CCN(N2C(=O)C(Cc3ccncc3)(Cc3ccncc3)c3ccccc32)CC1.Cl.Cl.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride?
The InChIKey is MQAXNKURHJZKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.2ClH/c1-28-14-16-29(17-15-28)30-23-5-3-2-4-22(23)25(24(30)31,18-20-6-10-26-11-7-20)19-21-8-12-27-13-9-21;;/h2-13H,14-19H2,1H3;2*1H.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride?
1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride has a molecular weight of 486.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one;dihydrochloride is sourced from PubChem (CID 23353973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).