1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea

About 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 24900328) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name	1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID	24900328
Molecular Formula	C22H23ClF3N5O2
Molecular Weight	481.91 g/mol
Exact Mass	481.15
IUPAC Name	1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C(F)(F)F)c1NC(=O)NCCN1CCCC1
InChI	InChI=1S/C22H23ClF3N5O2/c1-12-19(30-21(33)27-6-9-31-7-2-3-8-31)18(22(24,25)26)17(28-12)11-15-14-10-13(23)4-5-16(14)29-20(15)32/h4-5,10-11,28H,2-3,6-9H2,1H3,(H,29,32)(H2,27,30,33)/b15-11-
InChIKey	AMJZYENSTFKHMC-PTNGSMBKSA-N
XLogP	4.71
TPSA	89.26 Å²
H-Bond Donors	4
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 24900328) is 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C(F)(F)F)c1NC(=O)NCCN1CCCC1.

What is the InChIKey of 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is AMJZYENSTFKHMC-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-12-19(30-21(33)27-6-9-31-7-2-3-8-31)18(22(24,25)26)17(28-12)11-15-14-10-13(23)4-5-16(14)29-20(15)32/h4-5,10-11,28H,2-3,6-9H2,1H3,(H,29,32)(H2,27,30,33)/b15-11-.

What are the key properties of 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 481.91 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 24900328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).