4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole

C23H22F2N6O3 — CID 11454150

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2c([nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc32)c1[N+](=O)[O-]
InChIInChI=1S/C23H22F2N6O3/c1-34-18-5-3-15-19-21(28-20(15)22(18)31(32)33)23(27-13-26-19)30-10-8-29(9-11-30)7-6-14-2-4-16(24)17(25)12-14/h2-5,12-13,28H,6-11H2,1H3
InChIKeyISNXXDLJURZOIE-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.67
Rot. Bonds6

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole (PubChem CID 11454150) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole
PubChem CID11454150
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2c([nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc32)c1[N+](=O)[O-]
InChIInChI=1S/C23H22F2N6O3/c1-34-18-5-3-15-19-21(28-20(15)22(18)31(32)33)23(27-13-26-19)30-10-8-29(9-11-30)7-6-14-2-4-16(24)17(25)12-14/h2-5,12-13,28H,6-11H2,1H3
InChIKeyISNXXDLJURZOIE-UHFFFAOYSA-N
XLogP3.67
TPSA100.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
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]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole (CID 11454150) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole is COc1ccc2c([nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc32)c1[N+](=O)[O-].
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole?
The InChIKey is ISNXXDLJURZOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-34-18-5-3-15-19-21(28-20(15)22(18)31(32)33)23(27-13-26-19)30-10-8-29(9-11-30)7-6-14-2-4-16(24)17(25)12-14/h2-5,12-13,28H,6-11H2,1H3.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole has a molecular weight of 468.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 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]-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 11454150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).