1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine

C18H14ClN3 — CID 87287590

IUPAC1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine
SMILESCc1ccc2[nH]c(C)c(-c3nnc(Cl)c4ccccc34)c2c1
InChIInChI=1S/C18H14ClN3/c1-10-7-8-15-14(9-10)16(11(2)20-15)17-12-5-3-4-6-13(12)18(19)22-21-17/h3-9,20H,1-2H3
InChIKeyRJYSBVSILFWDFE-UHFFFAOYSA-N
MW307.78 g/mol
LogP5.05
Rot. Bonds1

About 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine

1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine (PubChem CID 87287590) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine.

Molecular Properties

Compound Name1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine
PubChem CID87287590
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC Name1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine
SMILESCc1ccc2[nH]c(C)c(-c3nnc(Cl)c4ccccc34)c2c1
InChIInChI=1S/C18H14ClN3/c1-10-7-8-15-14(9-10)16(11(2)20-15)17-12-5-3-4-6-13(12)18(19)22-21-17/h3-9,20H,1-2H3
InChIKeyRJYSBVSILFWDFE-UHFFFAOYSA-N
XLogP5.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.78
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine?
The IUPAC name of 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine (CID 87287590) is 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine.
What is the SMILES notation for 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine?
The canonical SMILES for 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine is Cc1ccc2[nH]c(C)c(-c3nnc(Cl)c4ccccc34)c2c1.
What is the InChIKey of 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine?
The InChIKey is RJYSBVSILFWDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3/c1-10-7-8-15-14(9-10)16(11(2)20-15)17-12-5-3-4-6-13(12)18(19)22-21-17/h3-9,20H,1-2H3.
What are the key properties of 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine?
1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine has a molecular weight of 307.78 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,5-dimethyl-1H-indol-3-yl)phthalazine is sourced from PubChem (CID 87287590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).