(3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

About (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 24899582) has the molecular formula C28H31BrF3N3O3 and a molecular weight of 594.47 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name	(3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID	24899582
Molecular Formula	C28H31BrF3N3O3
Molecular Weight	594.47 g/mol
Exact Mass	593.15
IUPAC Name	(3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(F)(F)F)c1C(=O)C1CCC(O)(CN2CCCCC2)CC1
InChI	InChI=1S/C28H31BrF3N3O3/c1-16-23(25(36)17-7-9-27(38,10-8-17)15-35-11-3-2-4-12-35)24(28(30,31)32)22(33-16)14-20-19-13-18(29)5-6-21(19)34-26(20)37/h5-6,13-14,17,33,38H,2-4,7-12,15H2,1H3,(H,34,37)/b20-14-
InChIKey	VDLDWPMLAHOPEX-ZHZULCJRSA-N
XLogP	6.19
TPSA	85.43 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 24899582) is (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(F)(F)F)c1C(=O)C1CCC(O)(CN2CCCCC2)CC1.

What is the InChIKey of (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is VDLDWPMLAHOPEX-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H31BrF3N3O3/c1-16-23(25(36)17-7-9-27(38,10-8-17)15-35-11-3-2-4-12-35)24(28(30,31)32)22(33-16)14-20-19-13-18(29)5-6-21(19)34-26(20)37/h5-6,13-14,17,33,38H,2-4,7-12,15H2,1H3,(H,34,37)/b20-14-.

What are the key properties of (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

(3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 594.47 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-bromo-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)cyclohexanecarbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 24899582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).