tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate

C38H47ClF2N2O6Si — CID 174090290

IUPACtert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
SMILESCOC(=O)c1ccc(OCCO[Si](C)(C)C(C)(C)C)c(F)c1-c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C38H47ClF2N2O6Si/c1-36(2,3)49-35(45)42-17-18-43-28-21-27(40)32(39)30(26(28)22-38(43,23-42)24-13-11-10-12-14-24)31-25(34(44)46-7)15-16-29(33(31)41)47-19-20-48-50(8,9)37(4,5)6/h10-16,21H,17-20,22-23H2,1-9H3
InChIKeyYNUPIZSKEWHHFW-UHFFFAOYSA-N
MW729.34 g/mol
LogP8.98
Rot. Bonds8

About tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate

tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate (PubChem CID 174090290) has the molecular formula C38H47ClF2N2O6Si and a molecular weight of 729.34 g/mol. Its IUPAC name is tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
PubChem CID174090290
Molecular FormulaC38H47ClF2N2O6Si
Molecular Weight729.34 g/mol
Exact Mass728.29
IUPAC Nametert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
SMILESCOC(=O)c1ccc(OCCO[Si](C)(C)C(C)(C)C)c(F)c1-c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C38H47ClF2N2O6Si/c1-36(2,3)49-35(45)42-17-18-43-28-21-27(40)32(39)30(26(28)22-38(43,23-42)24-13-11-10-12-14-24)31-25(34(44)46-7)15-16-29(33(31)41)47-19-20-48-50(8,9)37(4,5)6/h10-16,21H,17-20,22-23H2,1-9H3
InChIKeyYNUPIZSKEWHHFW-UHFFFAOYSA-N
XLogP8.98
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.34
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-carbamoyl-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 174090232
tert-butyl 9-[6-carbamoyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate
CID 170033441
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
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
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
methyl 4-[5-chloro-6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-[2-(oxan-2-yloxy)ethoxy]pyridine-3-carboxylate
CID 156856435
methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856370
methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068366
tert-butyl 4-[(3E,5E)-6-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-carbamoyl-2-fluorophenyl]-5-chloro-4,6-difluorohexa-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 174090339
methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
CID 156855634
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401
2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 140721835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate (CID 174090290) is tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate is COC(=O)c1ccc(OCCO[Si](C)(C)C(C)(C)C)c(F)c1-c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is YNUPIZSKEWHHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClF2N2O6Si/c1-36(2,3)49-35(45)42-17-18-43-28-21-27(40)32(39)30(26(28)22-38(43,23-42)24-13-11-10-12-14-24)31-25(34(44)46-7)15-16-29(33(31)41)47-19-20-48-50(8,9)37(4,5)6/h10-16,21H,17-20,22-23H2,1-9H3.
What are the key properties of tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 729.34 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-6-methoxycarbonylphenyl]-8-chloro-7-fluoro-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 174090290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).