(2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide

C22H24ClFN4O — CID 170032545

IUPAC(2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CNCCN21
InChIInChI=1S/C22H24ClFN4O/c23-19-16(24)11-18-15(20(19)27-9-4-7-17(27)21(25)29)12-22(13-26-8-10-28(18)22)14-5-2-1-3-6-14/h1-3,5-6,11,17,26H,4,7-10,12-13H2,(H2,25,29)/t17-,22?/m0/s1
InChIKeyVQPBORIVIBIOAS-LBOXEOMUSA-N
MW414.91 g/mol
LogP2.79
Rot. Bonds3

About (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide

(2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide (PubChem CID 170032545) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide
PubChem CID170032545
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name(2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CNCCN21
InChIInChI=1S/C22H24ClFN4O/c23-19-16(24)11-18-15(20(19)27-9-4-7-17(27)21(25)29)12-22(13-26-8-10-28(18)22)14-5-2-1-3-6-14/h1-3,5-6,11,17,26H,4,7-10,12-13H2,(H2,25,29)/t17-,22?/m0/s1
InChIKeyVQPBORIVIBIOAS-LBOXEOMUSA-N
XLogP2.79
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide (CID 170032545) is (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1c(Cl)c(F)cc2c1CC1(c3ccccc3)CNCCN21.
What is the InChIKey of (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide?
The InChIKey is VQPBORIVIBIOAS-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c23-19-16(24)11-18-15(20(19)27-9-4-7-17(27)21(25)29)12-22(13-26-8-10-28(18)22)14-5-2-1-3-6-14/h1-3,5-6,11,17,26H,4,7-10,12-13H2,(H2,25,29)/t17-,22?/m0/s1.
What are the key properties of (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide?
(2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide has a molecular weight of 414.91 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(8-chloro-7-fluoro-10a-phenyl-2,3,4,10-tetrahydro-1H-pyrazino[1,2-a]indol-9-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170032545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).