4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole

C23H22F2N6O2 — CID 11293927

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole
SMILESCn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C23H22F2N6O2/c1-28-18-3-2-4-19(31(32)33)20(18)21-22(28)23(27-14-26-21)30-11-9-29(10-12-30)8-7-15-5-6-16(24)17(25)13-15/h2-6,13-14H,7-12H2,1H3
InChIKeyDMLYJUNKHVPUCR-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.67
Rot. Bonds5

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole (PubChem CID 11293927) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole
PubChem CID11293927
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole
SMILESCn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C23H22F2N6O2/c1-28-18-3-2-4-19(31(32)33)20(18)21-22(28)23(27-14-26-21)30-11-9-29(10-12-30)8-7-15-5-6-16(24)17(25)13-15/h2-6,13-14H,7-12H2,1H3
InChIKeyDMLYJUNKHVPUCR-UHFFFAOYSA-N
XLogP3.67
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole (CID 11293927) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole is Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole?
The InChIKey is DMLYJUNKHVPUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-28-18-3-2-4-19(31(32)33)20(18)21-22(28)23(27-14-26-21)30-11-9-29(10-12-30)8-7-15-5-6-16(24)17(25)13-15/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole has a molecular weight of 452.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methyl-9-nitropyrimido[5,4-b]indole is sourced from PubChem (CID 11293927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).