dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium

C24H31N4O5+ — CID 166460849

IUPACdihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
SMILESCOC(=O)c1ccc(C2CN([N+](C)(O)O)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C24H31N4O5/c1-16-13-22(32-3)20(19-9-10-25-23(16)19)14-26-11-12-27(28(2,30)31)15-21(26)17-5-7-18(8-6-17)24(29)33-4/h5-10,13,21,25,30-31H,11-12,14-15H2,1-4H3/q+1
InChIKeyQJFIXOJMMSHPTD-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.27
Rot. Bonds6

About dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium

dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium (PubChem CID 166460849) has the molecular formula C24H31N4O5+ and a molecular weight of 455.54 g/mol. Its IUPAC name is dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium.

Molecular Properties

Compound Namedihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
PubChem CID166460849
Molecular FormulaC24H31N4O5+
Molecular Weight455.54 g/mol
Exact Mass455.23
IUPAC Namedihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
SMILESCOC(=O)c1ccc(C2CN([N+](C)(O)O)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C24H31N4O5/c1-16-13-22(32-3)20(19-9-10-25-23(16)19)14-26-11-12-27(28(2,30)31)15-21(26)17-5-7-18(8-6-17)24(29)33-4/h5-10,13,21,25,30-31H,11-12,14-15H2,1-4H3/q+1
InChIKeyQJFIXOJMMSHPTD-UHFFFAOYSA-N
XLogP3.27
TPSA98.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid
CID 171840789
5-methoxy-4-[[2-[4-(1-methoxyethenyl)phenyl]-4-prop-2-enylpiperazin-1-yl]methyl]-7-methyl-1H-indole
CID 166460836
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(1S,2S,6R,10S)-11-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,11-diazatricyclo[6.4.0.02,6]dodecan-10-yl]benzoic acid
CID 178167237
4-[(1R,2S,4R,8R)-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
CID 178167246
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
CID 174348461
4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
CID 178167261
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652

Frequently Asked Questions

What is the IUPAC name of dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium?
The IUPAC name of dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium (CID 166460849) is dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium.
What is the SMILES notation for dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium?
The canonical SMILES for dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium is COC(=O)c1ccc(C2CN([N+](C)(O)O)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.
What is the InChIKey of dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium?
The InChIKey is QJFIXOJMMSHPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O5/c1-16-13-22(32-3)20(19-9-10-25-23(16)19)14-26-11-12-27(28(2,30)31)15-21(26)17-5-7-18(8-6-17)24(29)33-4/h5-10,13,21,25,30-31H,11-12,14-15H2,1-4H3/q+1.
What are the key properties of dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium?
dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium has a molecular weight of 455.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium is sourced from PubChem (CID 166460849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).