N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C30H33F3N4O5S — CID 10282576

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 10282576) has the molecular formula C30H33F3N4O5S and a molecular weight of 618.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 10282576
• Molecular Formula: C30H33F3N4O5S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(OC(F)(F)F)c4)cc32)c1C
• InChI: InChI=1S/C30H33F3N4O5S/c1-5-37(6-2)13-12-34-29(39)27-18(3)26(35-19(27)4)16-24-23-15-22(10-11-25(23)36-28(24)38)43(40,41)17-20-8-7-9-21(14-20)42-30(31,32)33/h7-11,14-16,35H,5-6,12-13,17H2,1-4H3,(H,34,39)(H,36,38)/b24-16-
• InChIKey: YYWZCLSCMIRNEC-JLPGSUDCSA-N
• XLogP: 5.07
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 10282576) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(OC(F)(F)F)c4)cc32)c1C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The InChIKey is YYWZCLSCMIRNEC-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H33F3N4O5S/c1-5-37(6-2)13-12-34-29(39)27-18(3)26(35-19(27)4)16-24-23-15-22(10-11-25(23)36-28(24)38)43(40,41)17-20-8-7-9-21(14-20)42-30(31,32)33/h7-11,14-16,35H,5-6,12-13,17H2,1-4H3,(H,34,39)(H,36,38)/b24-16-.

What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 618.68 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10282576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).