3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

C29H24Cl2FN3O2 — CID 42659606

IUPAC3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H24Cl2FN3O2/c1-18(2)34(29(37)20-14-21(30)16-22(31)15-20)17-27(36)35-25-7-4-3-6-24(25)33-13-5-8-26(33)28(35)19-9-11-23(32)12-10-19/h3-16,18,28H,17H2,1-2H3
InChIKeyQSFIBDHJYPKYQD-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.91
Rot. Bonds5

About 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide

3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 42659606) has the molecular formula C29H24Cl2FN3O2 and a molecular weight of 536.43 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID42659606
Molecular FormulaC29H24Cl2FN3O2
Molecular Weight536.43 g/mol
Exact Mass535.12
IUPAC Name3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H24Cl2FN3O2/c1-18(2)34(29(37)20-14-21(30)16-22(31)15-20)17-27(36)35-25-7-4-3-6-24(25)33-13-5-8-26(33)28(35)19-9-11-23(32)12-10-19/h3-16,18,28H,17H2,1-2H3
InChIKeyQSFIBDHJYPKYQD-UHFFFAOYSA-N
XLogP6.91
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 42659606) is 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is QSFIBDHJYPKYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O2/c1-18(2)34(29(37)20-14-21(30)16-22(31)15-20)17-27(36)35-25-7-4-3-6-24(25)33-13-5-8-26(33)28(35)19-9-11-23(32)12-10-19/h3-16,18,28H,17H2,1-2H3.
What are the key properties of 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide?
3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 536.43 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42659606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).