N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

C31H33N5O3 — CID 137301775

IUPACN-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C31H33N5O3/c1-21(37)23-9-14-27-26(19-23)29(31(39)33-27)30(22-7-5-4-6-8-22)32-24-10-12-25(13-11-24)35(3)28(38)20-36-17-15-34(2)16-18-36/h4-14,19,33,39H,15-18,20H2,1-3H3/b32-30+
InChIKeyKRLRMGQYYWIVCQ-NHQGMKOOSA-N
MW523.64 g/mol
LogP4.46
Rot. Bonds7

About N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 137301775) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID137301775
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C31H33N5O3/c1-21(37)23-9-14-27-26(19-23)29(31(39)33-27)30(22-7-5-4-6-8-22)32-24-10-12-25(13-11-24)35(3)28(38)20-36-17-15-34(2)16-18-36/h4-14,19,33,39H,15-18,20H2,1-3H3/b32-30+
InChIKeyKRLRMGQYYWIVCQ-NHQGMKOOSA-N
XLogP4.46
TPSA92.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (CID 137301775) is N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is CC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1.
What is the InChIKey of N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is KRLRMGQYYWIVCQ-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-21(37)23-9-14-27-26(19-23)29(31(39)33-27)30(22-7-5-4-6-8-22)32-24-10-12-25(13-11-24)35(3)28(38)20-36-17-15-34(2)16-18-36/h4-14,19,33,39H,15-18,20H2,1-3H3/b32-30+.
What are the key properties of N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 523.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 137301775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).