1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea

C33H29ClN4O2 — CID 98425838

IUPAC1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
SMILESCC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C33H29ClN4O2/c1-22(2)37(33(40)35-27-15-8-11-23-10-3-4-14-26(23)27)21-31(39)38-29-17-6-5-16-28(29)36-19-9-18-30(36)32(38)24-12-7-13-25(34)20-24/h3-20,22,32H,21H2,1-2H3,(H,35,40)/t32-/m1/s1
InChIKeyFLYXTEISIKDKBR-JGCGQSQUSA-N
MW549.07 g/mol
LogP7.66
Rot. Bonds5

About 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea

1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea (PubChem CID 98425838) has the molecular formula C33H29ClN4O2 and a molecular weight of 549.07 g/mol. Its IUPAC name is 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
PubChem CID98425838
Molecular FormulaC33H29ClN4O2
Molecular Weight549.07 g/mol
Exact Mass548.20
IUPAC Name1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
SMILESCC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C33H29ClN4O2/c1-22(2)37(33(40)35-27-15-8-11-23-10-3-4-14-26(23)27)21-31(39)38-29-17-6-5-16-28(29)36-19-9-18-30(36)32(38)24-12-7-13-25(34)20-24/h3-20,22,32H,21H2,1-2H3,(H,35,40)/t32-/m1/s1
InChIKeyFLYXTEISIKDKBR-JGCGQSQUSA-N
XLogP7.66
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea with MolForge

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Related Compounds

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
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-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 42659645
3-(2-fluorophenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-ylurea
CID 3948698
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-naphthalen-1-ylurea
CID 42659697
1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea
CID 42659753
1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 46118485
1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea
CID 42752638
N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
CID 3479903
N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 5227067
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-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-(propan-2-ylamino)ethanone
CID 3943334

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
The IUPAC name of 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea (CID 98425838) is 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea.
What is the SMILES notation for 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
The canonical SMILES for 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea is CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
The InChIKey is FLYXTEISIKDKBR-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H29ClN4O2/c1-22(2)37(33(40)35-27-15-8-11-23-10-3-4-14-26(23)27)21-31(39)38-29-17-6-5-16-28(29)36-19-9-18-30(36)32(38)24-12-7-13-25(34)20-24/h3-20,22,32H,21H2,1-2H3,(H,35,40)/t32-/m1/s1.
What are the key properties of 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea has a molecular weight of 549.07 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea is sourced from PubChem (CID 98425838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).