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

C31H32F6N4O4S — CID 10122553

IUPAC5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1C
InChIInChI=1S/C31H32F6N4O4S/c1-5-41(6-2)10-9-38-29(43)27-17(3)26(39-18(27)4)15-24-23-14-22(7-8-25(23)40-28(24)42)46(44,45)16-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h7-8,11-15,39H,5-6,9-10,16H2,1-4H3,(H,38,43)(H,40,42)/b24-15-
InChIKeyQVRRJFDALVMGLO-IWIPYMOSSA-N
MW670.68 g/mol
LogP6.21
Rot. Bonds10

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

5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 10122553) has the molecular formula C31H32F6N4O4S and a molecular weight of 670.68 g/mol. Its IUPAC name is 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID10122553
Molecular FormulaC31H32F6N4O4S
Molecular Weight670.68 g/mol
Exact Mass670.20
IUPAC Name5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1C
InChIInChI=1S/C31H32F6N4O4S/c1-5-41(6-2)10-9-38-29(43)27-17(3)26(39-18(27)4)15-24-23-14-22(7-8-25(23)40-28(24)42)46(44,45)16-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h7-8,11-15,39H,5-6,9-10,16H2,1-4H3,(H,38,43)(H,40,42)/b24-15-
InChIKeyQVRRJFDALVMGLO-IWIPYMOSSA-N
XLogP6.21
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 10122553) is 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1C.
What is the InChIKey of 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is QVRRJFDALVMGLO-IWIPYMOSSA-N. The full InChI is InChI=1S/C31H32F6N4O4S/c1-5-41(6-2)10-9-38-29(43)27-17(3)26(39-18(27)4)15-24-23-14-22(7-8-25(23)40-28(24)42)46(44,45)16-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h7-8,11-15,39H,5-6,9-10,16H2,1-4H3,(H,38,43)(H,40,42)/b24-15-.
What are the key properties of 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 670.68 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10122553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).