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

C27H25ClF2N2O4 — CID 170033961

IUPACmethyl 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
SMILESCOC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CNCCN21
InChIInChI=1S/C27H25ClF2N2O4/c1-35-26(34)17-7-8-21(36-12-11-33)25(30)23(17)22-18-14-27(16-5-3-2-4-6-16)15-31-9-10-32(27)20(18)13-19(29)24(22)28/h2-8,13,31,33H,9-12,14-15H2,1H3
InChIKeyBQYPQJDKJTXPGE-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.30
Rot. Bonds6

About 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

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 (PubChem CID 170033961) has the molecular formula C27H25ClF2N2O4 and a molecular weight of 514.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID170033961
Molecular FormulaC27H25ClF2N2O4
Molecular Weight514.96 g/mol
Exact Mass514.15
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CNCCN21
InChIInChI=1S/C27H25ClF2N2O4/c1-35-26(34)17-7-8-21(36-12-11-33)25(30)23(17)22-18-14-27(16-5-3-2-4-6-16)15-31-9-10-32(27)20(18)13-19(29)24(22)28/h2-8,13,31,33H,9-12,14-15H2,1H3
InChIKeyBQYPQJDKJTXPGE-UHFFFAOYSA-N
XLogP4.30
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CNCCN21.
What is the InChIKey of 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?
The InChIKey is BQYPQJDKJTXPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O4/c1-35-26(34)17-7-8-21(36-12-11-33)25(30)23(17)22-18-14-27(16-5-3-2-4-6-16)15-31-9-10-32(27)20(18)13-19(29)24(22)28/h2-8,13,31,33H,9-12,14-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 514.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170033961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).