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

C30H33F3N4O4S — CID 10188964

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)cc32)c1C
InChIInChI=1S/C30H33F3N4O4S/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)42(40,41)17-20-8-7-9-21(14-20)30(31,32)33/h7-11,14-16,35H,5-6,12-13,17H2,1-4H3,(H,34,39)(H,36,38)/b24-16-
InChIKeyKQUWCJXXOMNWLM-JLPGSUDCSA-N
MW602.68 g/mol
LogP5.19
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 10188964) has the molecular formula C30H33F3N4O4S and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID10188964
Molecular FormulaC30H33F3N4O4S
Molecular Weight602.68 g/mol
Exact Mass602.22
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)cc32)c1C
InChIInChI=1S/C30H33F3N4O4S/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)42(40,41)17-20-8-7-9-21(14-20)30(31,32)33/h7-11,14-16,35H,5-6,12-13,17H2,1-4H3,(H,34,39)(H,36,38)/b24-16-
InChIKeyKQUWCJXXOMNWLM-JLPGSUDCSA-N
XLogP5.19
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 55.19
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 N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 10188964) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)c4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is KQUWCJXXOMNWLM-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H33F3N4O4S/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)42(40,41)17-20-8-7-9-21(14-20)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-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 602.68 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10188964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).