3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea

C31H31FN4O2 — CID 3927814

IUPAC3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
SMILESCc1cccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)c1C
InChIInChI=1S/C31H31FN4O2/c1-20(2)35(31(38)33-25-10-7-9-21(3)22(25)4)19-29(37)36-27-12-6-5-11-26(27)34-18-8-13-28(34)30(36)23-14-16-24(32)17-15-23/h5-18,20,30H,19H2,1-4H3,(H,33,38)
InChIKeyMKDHVHQYTARXDY-UHFFFAOYSA-N
MW510.61 g/mol
LogP6.61
Rot. Bonds5

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

3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (PubChem CID 3927814) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
PubChem CID3927814
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
SMILESCc1cccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)c1C
InChIInChI=1S/C31H31FN4O2/c1-20(2)35(31(38)33-25-10-7-9-21(3)22(25)4)19-29(37)36-27-12-6-5-11-26(27)34-18-8-13-28(34)30(36)23-14-16-24(32)17-15-23/h5-18,20,30H,19H2,1-4H3,(H,33,38)
InChIKeyMKDHVHQYTARXDY-UHFFFAOYSA-N
XLogP6.61
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (CID 3927814) is 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is Cc1cccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C(C)C)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The InChIKey is MKDHVHQYTARXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-20(2)35(31(38)33-25-10-7-9-21(3)22(25)4)19-29(37)36-27-12-6-5-11-26(27)34-18-8-13-28(34)30(36)23-14-16-24(32)17-15-23/h5-18,20,30H,19H2,1-4H3,(H,33,38).
What are the key properties of 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea has a molecular weight of 510.61 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is sourced from PubChem (CID 3927814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).