5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C28H27F3N4O3 — CID 72637570

IUPAC5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCN2CCCC2)c(C=C2C(=O)Nc3cccc(-c4ccc(OC(F)(F)F)cc4)c32)[nH]1
InChIInChI=1S/C28H27F3N4O3/c1-17-15-21(26(36)32-11-14-35-12-2-3-13-35)24(33-17)16-22-25-20(5-4-6-23(25)34-27(22)37)18-7-9-19(10-8-18)38-28(29,30)31/h4-10,15-16,33H,2-3,11-14H2,1H3,(H,32,36)(H,34,37)
InChIKeyTXDSRWOURBZAGH-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.21
Rot. Bonds7

About 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 72637570) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID72637570
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCN2CCCC2)c(C=C2C(=O)Nc3cccc(-c4ccc(OC(F)(F)F)cc4)c32)[nH]1
InChIInChI=1S/C28H27F3N4O3/c1-17-15-21(26(36)32-11-14-35-12-2-3-13-35)24(33-17)16-22-25-20(5-4-6-23(25)34-27(22)37)18-7-9-19(10-8-18)38-28(29,30)31/h4-10,15-16,33H,2-3,11-14H2,1H3,(H,32,36)(H,34,37)
InChIKeyTXDSRWOURBZAGH-UHFFFAOYSA-N
XLogP5.21
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 72637570) is 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCN2CCCC2)c(C=C2C(=O)Nc3cccc(-c4ccc(OC(F)(F)F)cc4)c32)[nH]1.
What is the InChIKey of 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is TXDSRWOURBZAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-17-15-21(26(36)32-11-14-35-12-2-3-13-35)24(33-17)16-22-25-20(5-4-6-23(25)34-27(22)37)18-7-9-19(10-8-18)38-28(29,30)31/h4-10,15-16,33H,2-3,11-14H2,1H3,(H,32,36)(H,34,37).
What are the key properties of 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72637570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).