1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea

C25H22F3N5O2 — CID 102156535

IUPAC1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc2c(cc1N1CCCC1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C25H22F3N5O2/c26-25(27,28)15-5-7-16(8-6-15)30-24(35)32-21-14-20-18(13-22(21)33-10-1-2-11-33)19(23(34)31-20)12-17-4-3-9-29-17/h3-9,12-14,29H,1-2,10-11H2,(H,31,34)(H2,30,32,35)/b19-12-
InChIKeyXTDQXKBBNGMXFC-UNOMPAQXSA-N
MW481.48 g/mol
LogP5.77
Rot. Bonds4

About 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 102156535) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID102156535
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc2c(cc1N1CCCC1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C25H22F3N5O2/c26-25(27,28)15-5-7-16(8-6-15)30-24(35)32-21-14-20-18(13-22(21)33-10-1-2-11-33)19(23(34)31-20)12-17-4-3-9-29-17/h3-9,12-14,29H,1-2,10-11H2,(H,31,34)(H2,30,32,35)/b19-12-
InChIKeyXTDQXKBBNGMXFC-UNOMPAQXSA-N
XLogP5.77
TPSA89.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 102156535) is 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc2c(cc1N1CCCC1)/C(=C/c1ccc[nH]1)C(=O)N2.
What is the InChIKey of 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XTDQXKBBNGMXFC-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c26-25(27,28)15-5-7-16(8-6-15)30-24(35)32-21-14-20-18(13-22(21)33-10-1-2-11-33)19(23(34)31-20)12-17-4-3-9-29-17/h3-9,12-14,29H,1-2,10-11H2,(H,31,34)(H2,30,32,35)/b19-12-.
What are the key properties of 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 481.48 g/mol, XLogP of 5.77, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-2-oxo-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 102156535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).