2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine

C29H37FN4O2S — CID 165372885

IUPAC2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine
SMILESCCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(C)(C)F)cc1
InChIInChI=1S/C29H37FN4O2S/c1-5-37(35,36)25-13-11-22(12-14-25)31-17-7-8-24-20-26-27(32-23-15-18-33(4)19-16-23)9-6-10-28(26)34(24)21-29(2,3)30/h6,9-14,20,23,31-32H,5,15-19,21H2,1-4H3
InChIKeyZIHMSBLHEBFTPC-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.15
Rot. Bonds8

About 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine

2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine (PubChem CID 165372885) has the molecular formula C29H37FN4O2S and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine
PubChem CID165372885
Molecular FormulaC29H37FN4O2S
Molecular Weight524.71 g/mol
Exact Mass524.26
IUPAC Name2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine
SMILESCCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(C)(C)F)cc1
InChIInChI=1S/C29H37FN4O2S/c1-5-37(35,36)25-13-11-22(12-14-25)31-17-7-8-24-20-26-27(32-23-15-18-33(4)19-16-23)9-6-10-28(26)34(24)21-29(2,3)30/h6,9-14,20,23,31-32H,5,15-19,21H2,1-4H3
InChIKeyZIHMSBLHEBFTPC-UHFFFAOYSA-N
XLogP5.15
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide
CID 130353048
2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337986
2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337922
N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 178034735
2-[4-[[2-[3-[4-[dihydroxy(methyl)-λ4-sulfanyl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 145356189
2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130361852
2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
CID 130338175
4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 130338018
1-[4-[[2-[3-(4-sulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-one
CID 178034646
3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
CID 130338292
2-[3-(2-fluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337861

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine?
The IUPAC name of 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine (CID 165372885) is 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine.
What is the SMILES notation for 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine?
The canonical SMILES for 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine is CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(C)(C)F)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine?
The InChIKey is ZIHMSBLHEBFTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O2S/c1-5-37(35,36)25-13-11-22(12-14-25)31-17-7-8-24-20-26-27(32-23-15-18-33(4)19-16-23)9-6-10-28(26)34(24)21-29(2,3)30/h6,9-14,20,23,31-32H,5,15-19,21H2,1-4H3.
What are the key properties of 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine?
2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine has a molecular weight of 524.71 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine is sourced from PubChem (CID 165372885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).