N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

C27H28N4O — CID 91995966

IUPACN-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32)
InChIKeyJXGJIPHOKSHSAC-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.15
Rot. Bonds4

About N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide (PubChem CID 91995966) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
PubChem CID91995966
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC NameN-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32)
InChIKeyJXGJIPHOKSHSAC-UHFFFAOYSA-N
XLogP5.15
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The IUPAC name of N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide (CID 91995966) is N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The canonical SMILES for N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2N2CCN(C)CC2)c1.
What is the InChIKey of N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
The InChIKey is JXGJIPHOKSHSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32).
What are the key properties of N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide?
N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide has a molecular weight of 424.55 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 91995966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).