N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline

C29H29N5 — CID 141177542

IUPACN-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(NC=C3CN=Cc4ccc(-c5ccc6[nH]ccc6c5)cc43)cc2)CC1
InChIInChI=1S/C29H29N5/c1-33-12-14-34(15-13-33)27-7-5-26(6-8-27)32-20-25-19-30-18-24-3-2-22(17-28(24)25)21-4-9-29-23(16-21)10-11-31-29/h2-11,16-18,20,31-32H,12-15,19H2,1H3
InChIKeyZPMQXLALKNNSLA-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.47
Rot. Bonds4

About N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline

N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 141177542) has the molecular formula C29H29N5 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline
PubChem CID141177542
Molecular FormulaC29H29N5
Molecular Weight447.59 g/mol
Exact Mass447.24
IUPAC NameN-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(NC=C3CN=Cc4ccc(-c5ccc6[nH]ccc6c5)cc43)cc2)CC1
InChIInChI=1S/C29H29N5/c1-33-12-14-34(15-13-33)27-7-5-26(6-8-27)32-20-25-19-30-18-24-3-2-22(17-28(24)25)21-4-9-29-23(16-21)10-11-31-29/h2-11,16-18,20,31-32H,12-15,19H2,1H3
InChIKeyZPMQXLALKNNSLA-UHFFFAOYSA-N
XLogP5.47
TPSA46.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline with MolForge

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Related Compounds

5-[4-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-3H-isoquinolin-6-yl]pent-4-en-1-ol
CID 141177485
N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline
CID 141177356
N-[(Z)-[6-(furan-3-yl)-3H-isoquinolin-4-ylidene]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 141177346
N-[(Z)-[6-(furan-3-yl)-3H-isoquinolin-4-ylidene]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 141177532
1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 69151582
4-(1H-indol-5-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46882411
N-(2-methyl-1,3-dihydroisoindol-5-yl)-1H-indol-5-amine
CID 82536098
5-(4-propan-2-ylpiperazin-1-yl)-1H-indole
CID 22015411
5-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 151650457
5-[5-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 68917956
2-(1H-indol-5-yl)-N-(4-morpholin-4-ylphenyl)pyridine-4-carboxamide
CID 117093423
N-[4-[3-(1H-indol-5-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-4-methylpiperazin-1-amine
CID 123696987

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline (CID 141177542) is N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(NC=C3CN=Cc4ccc(-c5ccc6[nH]ccc6c5)cc43)cc2)CC1.
What is the InChIKey of N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is ZPMQXLALKNNSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5/c1-33-12-14-34(15-13-33)27-7-5-26(6-8-27)32-20-25-19-30-18-24-3-2-22(17-28(24)25)21-4-9-29-23(16-21)10-11-31-29/h2-11,16-18,20,31-32H,12-15,19H2,1H3.
What are the key properties of N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline?
N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 447.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1H-indol-5-yl)-3H-isoquinolin-4-ylidene]methyl]-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 141177542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).