8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole

C24H29BClFN2O3 — CID 174051590

IUPAC8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole
SMILESCOc1cccc(C23CNCCN2c2cc(F)c(Cl)c(B4OC(C)(C)C(C)(C)O4)c2C3)c1
InChIInChI=1S/C24H29BClFN2O3/c1-22(2)23(3,4)32-25(31-22)20-17-13-24(15-7-6-8-16(11-15)30-5)14-28-9-10-29(24)19(17)12-18(27)21(20)26/h6-8,11-12,28H,9-10,13-14H2,1-5H3
InChIKeyWHDPIOBIHWRGPT-UHFFFAOYSA-N
MW458.77 g/mol
LogP3.65
Rot. Bonds3

About 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole

8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole (PubChem CID 174051590) has the molecular formula C24H29BClFN2O3 and a molecular weight of 458.77 g/mol. Its IUPAC name is 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole.

Molecular Properties

Compound Name8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole
PubChem CID174051590
Molecular FormulaC24H29BClFN2O3
Molecular Weight458.77 g/mol
Exact Mass458.19
IUPAC Name8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole
SMILESCOc1cccc(C23CNCCN2c2cc(F)c(Cl)c(B4OC(C)(C)C(C)(C)O4)c2C3)c1
InChIInChI=1S/C24H29BClFN2O3/c1-22(2)23(3,4)32-25(31-22)20-17-13-24(15-7-6-8-16(11-15)30-5)14-28-9-10-29(24)19(17)12-18(27)21(20)26/h6-8,11-12,28H,9-10,13-14H2,1-5H3
InChIKeyWHDPIOBIHWRGPT-UHFFFAOYSA-N
XLogP3.65
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole with MolForge

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Related Compounds

tert-butyl 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 174090096
(10aS)-8-chloro-7-fluoro-9-(2-methyl-3-pyridinyl)-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole
CID 170031362
methyl 2-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)-3-fluoro-4-(2-hydroxyethoxy)benzoate
CID 170033961
(3R)-3-fluoro-3-(3-methoxyphenyl)pyrrolidine
CID 124547155
4-[(10aS)-7-fluoro-8-methyl-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl]-1-methylpyrazole-5-carboxamide
CID 170031443
2-(3-methoxyphenyl)-2-methylpiperidine
CID 83532633
2-[1,3-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azulen-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101492052
3,3-difluoro-2-(3-methoxyphenyl)-2-methylpyrrolidine
CID 115035973
2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile
CID 81304018
2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169153989
3-(3-methoxyphenyl)-3-methyldiaziridine
CID 167685636
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113443503

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
The IUPAC name of 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole (CID 174051590) is 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole.
What is the SMILES notation for 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
The canonical SMILES for 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole is COc1cccc(C23CNCCN2c2cc(F)c(Cl)c(B4OC(C)(C)C(C)(C)O4)c2C3)c1.
What is the InChIKey of 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
The InChIKey is WHDPIOBIHWRGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BClFN2O3/c1-22(2)23(3,4)32-25(31-22)20-17-13-24(15-7-6-8-16(11-15)30-5)14-28-9-10-29(24)19(17)12-18(27)21(20)26/h6-8,11-12,28H,9-10,13-14H2,1-5H3.
What are the key properties of 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole?
8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole has a molecular weight of 458.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-10a-(3-methoxyphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indole is sourced from PubChem (CID 174051590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).