4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate

C42H44N8O7S — CID 146351547

About 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate

4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate (PubChem CID 146351547) has the molecular formula C42H44N8O7S and a molecular weight of 804.93 g/mol. Its IUPAC name is 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate
• PubChem CID: 146351547
• Molecular Formula: C42H44N8O7S
• Molecular Weight: 804.93 g/mol
• Exact Mass: 804.31
• IUPAC Name: 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)Oc4ccc(CNC(=O)Nc5nc(-c6ccncc6)cs5)cc4)cc32)c1C
• InChI: InChI=1S/C42H44N8O7S/c1-5-50(6-2)20-19-44-40(54)38-25(3)34(46-26(38)4)22-32-31-21-30(11-12-33(31)47-39(32)53)57-37(52)14-13-36(51)56-29-9-7-27(8-10-29)23-45-41(55)49-42-48-35(24-58-42)28-15-17-43-18-16-28/h7-12,15-18,21-22,24,46H,5-6,13-14,19-20,23H2,1-4H3,(H,44,54)(H,47,53)(H2,45,48,49,55)/b32-22-
• InChIKey: BMFJARQSKMNCRY-JDCMOKTRSA-N
• XLogP: 6.33
• TPSA: 196.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.93
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate?

The IUPAC name of 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate (CID 146351547) is 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate.

What is the SMILES notation for 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate?

The canonical SMILES for 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)Oc4ccc(CNC(=O)Nc5nc(-c6ccncc6)cs5)cc4)cc32)c1C.

What is the InChIKey of 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate?

The InChIKey is BMFJARQSKMNCRY-JDCMOKTRSA-N. The full InChI is InChI=1S/C42H44N8O7S/c1-5-50(6-2)20-19-44-40(54)38-25(3)34(46-26(38)4)22-32-31-21-30(11-12-33(31)47-39(32)53)57-37(52)14-13-36(51)56-29-9-7-27(8-10-29)23-45-41(55)49-42-48-35(24-58-42)28-15-17-43-18-16-28/h7-12,15-18,21-22,24,46H,5-6,13-14,19-20,23H2,1-4H3,(H,44,54)(H,47,53)(H2,45,48,49,55)/b32-22-.

What are the key properties of 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate?

4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate has a molecular weight of 804.93 g/mol, XLogP of 6.33, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate is sourced from PubChem (CID 146351547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).