3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide

C28H33N3O2 — CID 42752395

IUPAC3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
SMILESCc1cccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)CC(C)C)C(C)C)c1
InChIInChI=1S/C28H33N3O2/c1-19(2)16-26(32)30(20(3)4)18-27(33)31-24-13-7-6-12-23(24)29-15-9-14-25(29)28(31)22-11-8-10-21(5)17-22/h6-15,17,19-20,28H,16,18H2,1-5H3
InChIKeyQCZCFDWGGVVWTA-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.50
Rot. Bonds6

About 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide

3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide (PubChem CID 42752395) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
PubChem CID42752395
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide
SMILESCc1cccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)CC(C)C)C(C)C)c1
InChIInChI=1S/C28H33N3O2/c1-19(2)16-26(32)30(20(3)4)18-27(33)31-24-13-7-6-12-23(24)29-15-9-14-25(29)28(31)22-11-8-10-21(5)17-22/h6-15,17,19-20,28H,16,18H2,1-5H3
InChIKeyQCZCFDWGGVVWTA-UHFFFAOYSA-N
XLogP5.50
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 42659645
N-butyl-2-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752403
N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide
CID 93098094
N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 4028201
N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
CID 42660320
N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 5227067
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-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 42752071
1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3274495
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-cyclopropyl-4-methoxy-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 3907276
N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylacetamide
CID 42752006

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide?
The IUPAC name of 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide (CID 42752395) is 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide?
The canonical SMILES for 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide is Cc1cccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)CC(C)C)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide?
The InChIKey is QCZCFDWGGVVWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-19(2)16-26(32)30(20(3)4)18-27(33)31-24-13-7-6-12-23(24)29-15-9-14-25(29)28(31)22-11-8-10-21(5)17-22/h6-15,17,19-20,28H,16,18H2,1-5H3.
What are the key properties of 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide?
3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide has a molecular weight of 443.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 42752395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).