(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C29H32Cl2N4O2 — CID 118394606

IUPAC(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)NC3=O)cc(C)c1Cl
InChIInChI=1S/C29H32Cl2N4O2/c1-15-12-20(13-16(2)26(15)31)37-11-7-8-21-22-9-10-23(30)25(24-18(4)33-34(6)19(24)5)27(22)35-14-17(3)32-29(36)28(21)35/h9-10,12-13,17H,7-8,11,14H2,1-6H3,(H,32,36)/t17-/m0/s1
InChIKeyUBNJFCRDLRILJW-KRWDZBQOSA-N
MW539.51 g/mol
LogP6.73
Rot. Bonds6

About (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 118394606) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID118394606
Molecular FormulaC29H32Cl2N4O2
Molecular Weight539.51 g/mol
Exact Mass538.19
IUPAC Name(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)NC3=O)cc(C)c1Cl
InChIInChI=1S/C29H32Cl2N4O2/c1-15-12-20(13-16(2)26(15)31)37-11-7-8-21-22-9-10-23(30)25(24-18(4)33-34(6)19(24)5)27(22)35-14-17(3)32-29(36)28(21)35/h9-10,12-13,17H,7-8,11,14H2,1-6H3,(H,32,36)/t17-/m0/s1
InChIKeyUBNJFCRDLRILJW-KRWDZBQOSA-N
XLogP6.73
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 118394606) is (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)NC3=O)cc(C)c1Cl.
What is the InChIKey of (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is UBNJFCRDLRILJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c1-15-12-20(13-16(2)26(15)31)37-11-7-8-21-22-9-10-23(30)25(24-18(4)33-34(6)19(24)5)27(22)35-14-17(3)32-29(36)28(21)35/h9-10,12-13,17H,7-8,11,14H2,1-6H3,(H,32,36)/t17-/m0/s1.
What are the key properties of (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 539.51 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 118394606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).