2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H34F3N3O3S — CID 130337830

IUPAC2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C29H34F3N3O3S/c1-28(2,3)20-10-11-25(27(17-20)38-4)33-14-6-7-22-18-23-24(34-21-12-15-39(36,37)16-13-21)8-5-9-26(23)35(22)19-29(30,31)32/h5,8-11,17-18,21,33-34H,12-16,19H2,1-4H3
InChIKeyPLEGOIFWXTUNPW-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.96
Rot. Bonds6

About 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337830) has the molecular formula C29H34F3N3O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130337830
Molecular FormulaC29H34F3N3O3S
Molecular Weight561.67 g/mol
Exact Mass561.23
IUPAC Name2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C29H34F3N3O3S/c1-28(2,3)20-10-11-25(27(17-20)38-4)33-14-6-7-22-18-23-24(34-21-12-15-39(36,37)16-13-21)8-5-9-26(23)35(22)19-29(30,31)32/h5,8-11,17-18,21,33-34H,12-16,19H2,1-4H3
InChIKeyPLEGOIFWXTUNPW-UHFFFAOYSA-N
XLogP5.96
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337830) is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is PLEGOIFWXTUNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O3S/c1-28(2,3)20-10-11-25(27(17-20)38-4)33-14-6-7-22-18-23-24(34-21-12-15-39(36,37)16-13-21)8-5-9-26(23)35(22)19-29(30,31)32/h5,8-11,17-18,21,33-34H,12-16,19H2,1-4H3.
What are the key properties of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 561.67 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).