N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide

C31H31N3O2S — CID 93098094

IUPACN-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)CSc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H31N3O2S/c1-22(2)33(30(36)21-37-25-10-5-4-6-11-25)20-29(35)34-27-13-8-7-12-26(27)32-19-9-14-28(32)31(34)24-17-15-23(3)16-18-24/h4-19,22,31H,20-21H2,1-3H3/t31-/m0/s1
InChIKeyUCNRKDRAQCDRSJ-HKBQPEDESA-N
MW509.68 g/mol
LogP6.25
Rot. Bonds7

About N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide

N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide (PubChem CID 93098094) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide
PubChem CID93098094
Molecular FormulaC31H31N3O2S
Molecular Weight509.68 g/mol
Exact Mass509.21
IUPAC NameN-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide
SMILESCc1ccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)CSc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H31N3O2S/c1-22(2)33(30(36)21-37-25-10-5-4-6-11-25)20-29(35)34-27-13-8-7-12-26(27)32-19-9-14-28(32)31(34)24-17-15-23(3)16-18-24/h4-19,22,31H,20-21H2,1-3H3/t31-/m0/s1
InChIKeyUCNRKDRAQCDRSJ-HKBQPEDESA-N
XLogP6.25
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenyl-1-propan-2-ylurea
CID 3969778
N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42659564
3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5239432
1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
CID 3645377
N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 42752166
3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
CID 42752395
N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 42751831
3-(2-ethoxyphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 42752576
N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxy-N-propan-2-ylacetamide
CID 3976578
3-(3-chlorophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5136542
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 42752006
4-methyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
CID 42659571

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide?
The IUPAC name of N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide (CID 93098094) is N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide is Cc1ccc([C@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)CSc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide?
The InChIKey is UCNRKDRAQCDRSJ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-22(2)33(30(36)21-37-25-10-5-4-6-11-25)20-29(35)34-27-13-8-7-12-26(27)32-19-9-14-28(32)31(34)24-17-15-23(3)16-18-24/h4-19,22,31H,20-21H2,1-3H3/t31-/m0/s1.
What are the key properties of N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide?
N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide has a molecular weight of 509.68 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 93098094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).