N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide

C32H33N3O3 — CID 4299684

IUPACN-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1C
InChIInChI=1S/C32H33N3O3/c1-4-5-20-33(32(37)26-12-7-6-11-23(26)2)22-30(36)35-28-14-9-8-13-27(28)34-21-10-15-29(34)31(35)24-16-18-25(38-3)19-17-24/h6-19,21,31H,4-5,20,22H2,1-3H3
InChIKeyURZRMHVQKOMOBB-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.17
Rot. Bonds8

About N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide

N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 4299684) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide
PubChem CID4299684
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC NameN-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1C
InChIInChI=1S/C32H33N3O3/c1-4-5-20-33(32(37)26-12-7-6-11-23(26)2)22-30(36)35-28-14-9-8-13-27(28)34-21-10-15-29(34)31(35)24-16-18-25(38-3)19-17-24/h6-19,21,31H,4-5,20,22H2,1-3H3
InChIKeyURZRMHVQKOMOBB-UHFFFAOYSA-N
XLogP6.17
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide (CID 4299684) is N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1C.
What is the InChIKey of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is URZRMHVQKOMOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-4-5-20-33(32(37)26-12-7-6-11-23(26)2)22-30(36)35-28-14-9-8-13-27(28)34-21-10-15-29(34)31(35)24-16-18-25(38-3)19-17-24/h6-19,21,31H,4-5,20,22H2,1-3H3.
What are the key properties of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide?
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 507.63 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 4299684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).