2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol

C61H77F6N11O3S2 — CID 145356345

IUPAC2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
SMILESCOc1cc(SN2CCN(C)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(SNC(C)C)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H39F3N6OS.C30H38F3N5O2S/c1-37-14-11-23(12-15-37)36-27-7-4-8-29-26(27)20-24(40(29)22-31(32,33)34)6-5-13-35-28-10-9-25(21-30(28)41-3)42-39-18-16-38(2)17-19-39;1-21(2)36-41-24-9-10-27(29(19-24)40-3)34-13-5-6-23-18-25-26(35-22-11-14-37(15-12-22)16-17-39)7-4-8-28(25)38(23)20-30(31,32)33/h4,7-10,20-21,23,35-36H,11-19,22H2,1-3H3;4,7-10,18-19,21-22,34-36,39H,11-17,20H2,1-3H3
InChIKeyABECJSJWEPGFQZ-UHFFFAOYSA-N
MW1190.48 g/mol
LogP10.99
Rot. Bonds19

About 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol

2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol (PubChem CID 145356345) has the molecular formula C61H77F6N11O3S2 and a molecular weight of 1190.48 g/mol. Its IUPAC name is 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
PubChem CID145356345
Molecular FormulaC61H77F6N11O3S2
Molecular Weight1190.48 g/mol
Exact Mass1189.56
IUPAC Name2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
SMILESCOc1cc(SN2CCN(C)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(SNC(C)C)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H39F3N6OS.C30H38F3N5O2S/c1-37-14-11-23(12-15-37)36-27-7-4-8-29-26(27)20-24(40(29)22-31(32,33)34)6-5-13-35-28-10-9-25(21-30(28)41-3)42-39-18-16-38(2)17-19-39;1-21(2)36-41-24-9-10-27(29(19-24)40-3)34-13-5-6-23-18-25-26(35-22-11-14-37(15-12-22)16-17-39)7-4-8-28(25)38(23)20-30(31,32)33/h4,7-10,20-21,23,35-36H,11-19,22H2,1-3H3;4,7-10,18-19,21-22,34-36,39H,11-17,20H2,1-3H3
InChIKeyABECJSJWEPGFQZ-UHFFFAOYSA-N
XLogP10.99
TPSA121.66 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001190.48
LogP ≤ 510.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?
The IUPAC name of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol (CID 145356345) is 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol is COc1cc(SN2CCN(C)CC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(SNC(C)C)ccc1NCC#Cc1cc2c(NC3CCN(CCO)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?
The InChIKey is ABECJSJWEPGFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6OS.C30H38F3N5O2S/c1-37-14-11-23(12-15-37)36-27-7-4-8-29-26(27)20-24(40(29)22-31(32,33)34)6-5-13-35-28-10-9-25(21-30(28)41-3)42-39-18-16-38(2)17-19-39;1-21(2)36-41-24-9-10-27(29(19-24)40-3)34-13-5-6-23-18-25-26(35-22-11-14-37(15-12-22)16-17-39)7-4-8-28(25)38(23)20-30(31,32)33/h4,7-10,20-21,23,35-36H,11-19,22H2,1-3H3;4,7-10,18-19,21-22,34-36,39H,11-17,20H2,1-3H3.
What are the key properties of 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?
2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol has a molecular weight of 1190.48 g/mol, XLogP of 10.99, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[4-[[2-[3-[2-methoxy-4-(propan-2-ylamino)sulfanylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 145356345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).