3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C31H36F3N5O3 — CID 130338333

IUPAC3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H36F3N5O3/c1-41-29-18-21(30(35)40)7-8-27(29)36-13-3-4-24-19-25-26(5-2-6-28(25)39(24)20-31(32,33)34)37-22-9-14-38(15-10-22)23-11-16-42-17-12-23/h2,5-8,18-19,22-23,36-37H,9-17,20H2,1H3,(H2,35,40)
InChIKeyZMUIISKFBGJVQY-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.83
Rot. Bonds8

About 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 130338333) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID130338333
Molecular FormulaC31H36F3N5O3
Molecular Weight583.66 g/mol
Exact Mass583.28
IUPAC Name3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H36F3N5O3/c1-41-29-18-21(30(35)40)7-8-27(29)36-13-3-4-24-19-25-26(5-2-6-28(25)39(24)20-31(32,33)34)37-22-9-14-38(15-10-22)23-11-16-42-17-12-23/h2,5-8,18-19,22-23,36-37H,9-17,20H2,1H3,(H2,35,40)
InChIKeyZMUIISKFBGJVQY-UHFFFAOYSA-N
XLogP4.83
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 130338333) is 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is ZMUIISKFBGJVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-41-29-18-21(30(35)40)7-8-27(29)36-13-3-4-24-19-25-26(5-2-6-28(25)39(24)20-31(32,33)34)37-22-9-14-38(15-10-22)23-11-16-42-17-12-23/h2,5-8,18-19,22-23,36-37H,9-17,20H2,1H3,(H2,35,40).
What are the key properties of 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 583.66 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[4-[[1-(oxan-4-yl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 130338333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).