3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C31H35N7 — CID 137115499

IUPAC3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C31H35N7/c1-36-12-14-38(15-13-36)30-7-5-6-27-25(30)18-29(33-27)31-26-17-23(8-9-28(26)34-35-31)24-16-22(19-32-20-24)21-37-10-3-2-4-11-37/h5-9,16-20,33H,2-4,10-15,21H2,1H3,(H,34,35)
InChIKeyIQWIFOWDOKHGQE-UHFFFAOYSA-N
MW505.67 g/mol
LogP5.51
Rot. Bonds5

About 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137115499) has the molecular formula C31H35N7 and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137115499
Molecular FormulaC31H35N7
Molecular Weight505.67 g/mol
Exact Mass505.30
IUPAC Name3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C31H35N7/c1-36-12-14-38(15-13-36)30-7-5-6-27-25(30)18-29(33-27)31-26-17-23(8-9-28(26)34-35-31)24-16-22(19-32-20-24)21-37-10-3-2-4-11-37/h5-9,16-20,33H,2-4,10-15,21H2,1H3,(H,34,35)
InChIKeyIQWIFOWDOKHGQE-UHFFFAOYSA-N
XLogP5.51
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137115499) is 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is IQWIFOWDOKHGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7/c1-36-12-14-38(15-13-36)30-7-5-6-27-25(30)18-29(33-27)31-26-17-23(8-9-28(26)34-35-31)24-16-22(19-32-20-24)21-37-10-3-2-4-11-37/h5-9,16-20,33H,2-4,10-15,21H2,1H3,(H,34,35).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 505.67 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137115499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).