[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium

C30H37FN5O4+ — CID 58907985

IUPAC[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)[N+](=O)N1C[C@@H](C)NC[C@@H]1C)cn2C
InChIInChI=1S/C30H37FN5O4/c1-19-17-35(20(2)16-32-19)36(39)30(38)26-18-33(3)27-15-28(40-4)25(14-24(26)27)29(37)34-11-9-22(10-12-34)13-21-5-7-23(31)8-6-21/h5-8,14-15,18-20,22,32H,9-13,16-17H2,1-4H3/q+1/t19-,20+/m1/s1
InChIKeyNINONQOOCNGODC-UXHICEINSA-N
MW550.66 g/mol
LogP3.94
Rot. Bonds6

About [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium

[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium (PubChem CID 58907985) has the molecular formula C30H37FN5O4+ and a molecular weight of 550.66 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium
PubChem CID58907985
Molecular FormulaC30H37FN5O4+
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)[N+](=O)N1C[C@@H](C)NC[C@@H]1C)cn2C
InChIInChI=1S/C30H37FN5O4/c1-19-17-35(20(2)16-32-19)36(39)30(38)26-18-33(3)27-15-28(40-4)25(14-24(26)27)29(37)34-11-9-22(10-12-34)13-21-5-7-23(31)8-6-21/h5-8,14-15,18-20,22,32H,9-13,16-17H2,1-4H3/q+1/t19-,20+/m1/s1
InChIKeyNINONQOOCNGODC-UXHICEINSA-N
XLogP3.94
TPSA86.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[7-Benzyl-2-(5-Fluoro-2-Methylphenoxy)-1-Phenyl-1h-Pyrrolo[2,3-C]pyridin-3-Yl](Piperazin-1-Yl)methanone
CID 53346499
Scio-323
CID 10288822
1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10310740
4-(3-Acetylindol-1-yl)-2-methoxybenzamide
CID 16066441
2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)-1H-indole-5-carboxamide
CID 52944597
[1-Cyclohexyl-2-(3-fluoro-2-methyl-benzyl)-6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56665264
[1-Cyclohexyl-2-(2,6-dimethyl-phenoxy)-6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56665266
[7-Ethyl-2-(5-fluoro-2-methyl-phenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56671819
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 44159280
((2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl)(6-methoxy-1H-indol-5-yl)methanone
CID 10091017
(4-Benzyl-piperazin-1-yl)-(6-methoxy-1H-indol-5-yl)-methanone
CID 25124305

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium?
The IUPAC name of [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium (CID 58907985) is [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium.
What is the SMILES notation for [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium?
The canonical SMILES for [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)[N+](=O)N1C[C@@H](C)NC[C@@H]1C)cn2C.
What is the InChIKey of [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium?
The InChIKey is NINONQOOCNGODC-UXHICEINSA-N. The full InChI is InChI=1S/C30H37FN5O4/c1-19-17-35(20(2)16-32-19)36(39)30(38)26-18-33(3)27-15-28(40-4)25(14-24(26)27)29(37)34-11-9-22(10-12-34)13-21-5-7-23(31)8-6-21/h5-8,14-15,18-20,22,32H,9-13,16-17H2,1-4H3/q+1/t19-,20+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium?
[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium has a molecular weight of 550.66 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindole-3-carbonyl]-oxoazanium is sourced from PubChem (CID 58907985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).