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

C26H27F3N4O3 — CID 130338224

IUPAC3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H27F3N4O3/c1-35-24-14-17(25(30)34)7-8-22(24)31-11-3-4-19-15-20-21(32-18-9-12-36-13-10-18)5-2-6-23(20)33(19)16-26(27,28)29/h2,5-8,14-15,18,31-32H,9-13,16H2,1H3,(H2,30,34)
InChIKeyWPCINIGWFSVYBS-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.37
Rot. Bonds7

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

3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 130338224) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID130338224
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H27F3N4O3/c1-35-24-14-17(25(30)34)7-8-22(24)31-11-3-4-19-15-20-21(32-18-9-12-36-13-10-18)5-2-6-23(20)33(19)16-26(27,28)29/h2,5-8,14-15,18,31-32H,9-13,16H2,1H3,(H2,30,34)
InChIKeyWPCINIGWFSVYBS-UHFFFAOYSA-N
XLogP4.37
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 130338224) is 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is WPCINIGWFSVYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-35-24-14-17(25(30)34)7-8-22(24)31-11-3-4-19-15-20-21(32-18-9-12-36-13-10-18)5-2-6-23(20)33(19)16-26(27,28)29/h2,5-8,14-15,18,31-32H,9-13,16H2,1H3,(H2,30,34).
What are the key properties of 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 500.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 130338224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).