1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C29H23ClFN5O2 — CID 137297865

IUPAC1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3cccc4[nH]ccc34)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H23ClFN5O2/c1-2-26(38)35-11-13-36(14-12-35)29-20-16-22(30)21(27-23(31)6-4-8-25(27)37)15-19(20)28(33-34-29)18-5-3-7-24-17(18)9-10-32-24/h2-10,15-16,32,37H,1,11-14H2
InChIKeyQSFUEKCVDBRVQI-UHFFFAOYSA-N
MW527.99 g/mol
LogP5.78
Rot. Bonds4

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

1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297865) has the molecular formula C29H23ClFN5O2 and a molecular weight of 527.99 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297865
Molecular FormulaC29H23ClFN5O2
Molecular Weight527.99 g/mol
Exact Mass527.15
IUPAC Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3cccc4[nH]ccc34)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H23ClFN5O2/c1-2-26(38)35-11-13-36(14-12-35)29-20-16-22(30)21(27-23(31)6-4-8-25(27)37)15-19(20)28(33-34-29)18-5-3-7-24-17(18)9-10-32-24/h2-10,15-16,32,37H,1,11-14H2
InChIKeyQSFUEKCVDBRVQI-UHFFFAOYSA-N
XLogP5.78
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297865) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3cccc4[nH]ccc34)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QSFUEKCVDBRVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O2/c1-2-26(38)35-11-13-36(14-12-35)29-20-16-22(30)21(27-23(31)6-4-8-25(27)37)15-19(20)28(33-34-29)18-5-3-7-24-17(18)9-10-32-24/h2-10,15-16,32,37H,1,11-14H2.
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 527.99 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).