formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol

C31H42F3N5O4 — CID 156712859

IUPACformamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol
SMILESCO.COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCCO)CC3)cccc2n1CC(F)(F)F.NC=O
InChIInChI=1S/C29H35F3N4O2.CH3NO.CH4O/c1-21-9-10-26(28(18-21)38-2)33-13-4-6-23-19-24-25(7-3-8-27(24)36(23)20-29(30,31)32)34-22-11-15-35(16-12-22)14-5-17-37;2-1-3;1-2/h3,7-10,18-19,22,33-34,37H,5,11-17,20H2,1-2H3;1H,(H2,2,3);2H,1H3
InChIKeyGULGMIJIMZTMCT-UHFFFAOYSA-N
MW605.70 g/mol
LogP3.95
Rot. Bonds9

About formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol

formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol (PubChem CID 156712859) has the molecular formula C31H42F3N5O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Nameformamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol
PubChem CID156712859
Molecular FormulaC31H42F3N5O4
Molecular Weight605.70 g/mol
Exact Mass605.32
IUPAC Nameformamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol
SMILESCO.COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCCO)CC3)cccc2n1CC(F)(F)F.NC=O
InChIInChI=1S/C29H35F3N4O2.CH3NO.CH4O/c1-21-9-10-26(28(18-21)38-2)33-13-4-6-23-19-24-25(7-3-8-27(24)36(23)20-29(30,31)32)34-22-11-15-35(16-12-22)14-5-17-37;2-1-3;1-2/h3,7-10,18-19,22,33-34,37H,5,11-17,20H2,1-2H3;1H,(H2,2,3);2H,1H3
InChIKeyGULGMIJIMZTMCT-UHFFFAOYSA-N
XLogP3.95
TPSA125.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol?
The IUPAC name of formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol (CID 156712859) is formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol.
What is the SMILES notation for formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol?
The canonical SMILES for formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol is CO.COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCCO)CC3)cccc2n1CC(F)(F)F.NC=O.
What is the InChIKey of formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol?
The InChIKey is GULGMIJIMZTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O2.CH3NO.CH4O/c1-21-9-10-26(28(18-21)38-2)33-13-4-6-23-19-24-25(7-3-8-27(24)36(23)20-29(30,31)32)34-22-11-15-35(16-12-22)14-5-17-37;2-1-3;1-2/h3,7-10,18-19,22,33-34,37H,5,11-17,20H2,1-2H3;1H,(H2,2,3);2H,1H3.
What are the key properties of formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol?
formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol has a molecular weight of 605.70 g/mol, XLogP of 3.95, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;methanol;3-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 156712859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).