[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate

About [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate

[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate (PubChem CID 153317829) has the molecular formula C42H46N8O6 and a molecular weight of 758.88 g/mol. Its IUPAC name is [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate.

Molecular Properties

Compound Name	[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate
PubChem CID	153317829
Molecular Formula	C42H46N8O6
Molecular Weight	758.88 g/mol
Exact Mass	758.35
IUPAC Name	[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C
InChI	InChI=1S/C42H46N8O6/c1-5-49(6-2)21-20-43-41(54)39-26(3)35(46-27(39)4)24-33-32-23-31(14-15-34(32)48-40(33)53)56-38(52)17-16-37(51)50-36-22-30(13-12-29(36)25-45-50)47-42(55)44-19-18-28-10-8-7-9-11-28/h7-15,22-25,46H,5-6,16-21H2,1-4H3,(H,43,54)(H,48,53)(H2,44,47,55)/b33-24-
InChIKey	PYNULXNNEVZSCQ-GIBOGKFOSA-N
XLogP	5.94
TPSA	179.55 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate?

The IUPAC name of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate (CID 153317829) is [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate.

What is the SMILES notation for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate?

The canonical SMILES for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C.

What is the InChIKey of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate?

The InChIKey is PYNULXNNEVZSCQ-GIBOGKFOSA-N. The full InChI is InChI=1S/C42H46N8O6/c1-5-49(6-2)21-20-43-41(54)39-26(3)35(46-27(39)4)24-33-32-23-31(14-15-34(32)48-40(33)53)56-38(52)17-16-37(51)50-36-22-30(13-12-29(36)25-45-50)47-42(55)44-19-18-28-10-8-7-9-11-28/h7-15,22-25,46H,5-6,16-21H2,1-4H3,(H,43,54)(H,48,53)(H2,44,47,55)/b33-24-.

What are the key properties of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate?

[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate has a molecular weight of 758.88 g/mol, XLogP of 5.94, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate is sourced from PubChem (CID 153317829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).