1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C31H28ClN5O — CID 164784535

IUPAC1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Cc3ccccc3)c3cc(-c4c(C)ccc5[nH]ccc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H28ClN5O/c1-3-29(38)36-13-15-37(16-14-36)31-24-19-26(32)25(30-20(2)9-10-27-22(30)11-12-33-27)18-23(24)28(34-35-31)17-21-7-5-4-6-8-21/h3-12,18-19,33H,1,13-17H2,2H3
InChIKeyFTSIOWANYRWGKM-UHFFFAOYSA-N
MW522.05 g/mol
LogP6.17
Rot. Bonds5

About 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164784535) has the molecular formula C31H28ClN5O and a molecular weight of 522.05 g/mol. Its IUPAC name is 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID164784535
Molecular FormulaC31H28ClN5O
Molecular Weight522.05 g/mol
Exact Mass521.20
IUPAC Name1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(Cc3ccccc3)c3cc(-c4c(C)ccc5[nH]ccc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H28ClN5O/c1-3-29(38)36-13-15-37(16-14-36)31-24-19-26(32)25(30-20(2)9-10-27-22(30)11-12-33-27)18-23(24)28(34-35-31)17-21-7-5-4-6-8-21/h3-12,18-19,33H,1,13-17H2,2H3
InChIKeyFTSIOWANYRWGKM-UHFFFAOYSA-N
XLogP6.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6aR,9R,10aR)-2-tert-butyl-N-(6-chloropyridazin-3-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 44269075
(6aR,9R,10aR)-N-(6-chloropyridazin-3-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 44269131
1-(4-(6-Chloro-7-(5-methyl-1h-indazol-4-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118019010
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019085
(6aR,9R,10aR)-3-tert-butyl-N-(6-chloropyridazin-3-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 44269142
Acrylamide form
CID 130377679
Aziridine form
CID 137348769
1-[(2R)-4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 177376689
1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 145946084
1-[4-[6-chloro-2-[(dimethylamino)methyl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118009657
1-[4-[6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010283
1-(4-(6-chloro-8-fluoro-7-(3-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010537

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 164784535) is 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(Cc3ccccc3)c3cc(-c4c(C)ccc5[nH]ccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FTSIOWANYRWGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O/c1-3-29(38)36-13-15-37(16-14-36)31-24-19-26(32)25(30-20(2)9-10-27-22(30)11-12-33-27)18-23(24)28(34-35-31)17-21-7-5-4-6-8-21/h3-12,18-19,33H,1,13-17H2,2H3.
What are the key properties of 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 522.05 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164784535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).