2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate

C28H25FN4O3 — CID 24875843

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
SMILESO=C(OCCN1CCN(c2ccc(F)cc2)CC1)n1c2ccccc2c2[nH]c(=O)c3ccccc3c21
InChIInChI=1S/C28H25FN4O3/c29-19-9-11-20(12-10-19)32-15-13-31(14-16-32)17-18-36-28(35)33-24-8-4-3-7-23(24)25-26(33)21-5-1-2-6-22(21)27(34)30-25/h1-12H,13-18H2,(H,30,34)
InChIKeyXTNDUXADMQAJOW-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.58
Rot. Bonds4

About 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate

2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate (PubChem CID 24875843) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
PubChem CID24875843
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
SMILESO=C(OCCN1CCN(c2ccc(F)cc2)CC1)n1c2ccccc2c2[nH]c(=O)c3ccccc3c21
InChIInChI=1S/C28H25FN4O3/c29-19-9-11-20(12-10-19)32-15-13-31(14-16-32)17-18-36-28(35)33-24-8-4-3-7-23(24)25-26(33)21-5-1-2-6-22(21)27(34)30-25/h1-12H,13-18H2,(H,30,34)
InChIKeyXTNDUXADMQAJOW-UHFFFAOYSA-N
XLogP4.58
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate (CID 24875843) is 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate is O=C(OCCN1CCN(c2ccc(F)cc2)CC1)n1c2ccccc2c2[nH]c(=O)c3ccccc3c21.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate?
The InChIKey is XTNDUXADMQAJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c29-19-9-11-20(12-10-19)32-15-13-31(14-16-32)17-18-36-28(35)33-24-8-4-3-7-23(24)25-26(33)21-5-1-2-6-22(21)27(34)30-25/h1-12H,13-18H2,(H,30,34).
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate?
2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate is sourced from PubChem (CID 24875843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).