4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole

C23H22F2N6O3 — CID 11385818

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-]
InChIInChI=1S/C23H22F2N6O3/c1-34-18-5-4-17-19(22(18)31(32)33)20-21(28-17)23(27-13-26-20)30-10-8-29(9-11-30)7-6-14-2-3-15(24)16(25)12-14/h2-5,12-13,28H,6-11H2,1H3
InChIKeyFJCDFWMUVBMOQJ-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.67
Rot. Bonds6

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole (PubChem CID 11385818) 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]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole
PubChem CID11385818
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-]
InChIInChI=1S/C23H22F2N6O3/c1-34-18-5-4-17-19(22(18)31(32)33)20-21(28-17)23(27-13-26-20)30-10-8-29(9-11-30)7-6-14-2-3-15(24)16(25)12-14/h2-5,12-13,28H,6-11H2,1H3
InChIKeyFJCDFWMUVBMOQJ-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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Related Compounds

N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
CID 23646053
5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646055
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058
5-[(1E)-{[2-(dimethylamino)ethoxy]imino}methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646060
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(morpholin-4-yl)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646062
5-[(1E)-{[3-(dimethylamino)propoxy]imino}methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646063
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(hydroxyimino)methyl]pyrimidin-4-amine
CID 90887398
N-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-diethylethane-1,2-diamine
CID 943305

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole (CID 11385818) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole is COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-].
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole?
The InChIKey is FJCDFWMUVBMOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-34-18-5-4-17-19(22(18)31(32)33)20-21(28-17)23(27-13-26-20)30-10-8-29(9-11-30)7-6-14-2-3-15(24)16(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]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methoxy-9-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]-8-methoxy-9-nitro-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 11385818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).