7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

C26H26F3N3O4 — CID 130362539

IUPAC7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESC=CC(=O)Nc1cc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)ccc1OC(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c1-4-21(33)31-19-11-13(5-10-20(19)36-26(27,28)29)15-8-9-17(24(30)34)23-22(15)16-7-6-14(25(2,3)35)12-18(16)32-23/h4-5,8-11,14,32,35H,1,6-7,12H2,2-3H3,(H2,30,34)(H,31,33)
InChIKeyLGNCQLWKYHSWDS-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.83
Rot. Bonds6

About 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (PubChem CID 130362539) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

Molecular Properties

Compound Name7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
PubChem CID130362539
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESC=CC(=O)Nc1cc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)ccc1OC(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c1-4-21(33)31-19-11-13(5-10-20(19)36-26(27,28)29)15-8-9-17(24(30)34)23-22(15)16-7-6-14(25(2,3)35)12-18(16)32-23/h4-5,8-11,14,32,35H,1,6-7,12H2,2-3H3,(H2,30,34)(H,31,33)
InChIKeyLGNCQLWKYHSWDS-UHFFFAOYSA-N
XLogP4.83
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The IUPAC name of 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (CID 130362539) is 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.
What is the SMILES notation for 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The canonical SMILES for 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is C=CC(=O)Nc1cc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)ccc1OC(F)(F)F.
What is the InChIKey of 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The InChIKey is LGNCQLWKYHSWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-4-21(33)31-19-11-13(5-10-20(19)36-26(27,28)29)15-8-9-17(24(30)34)23-22(15)16-7-6-14(25(2,3)35)12-18(16)32-23/h4-5,8-11,14,32,35H,1,6-7,12H2,2-3H3,(H2,30,34)(H,31,33).
What are the key properties of 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropan-2-yl)-4-[3-(prop-2-enoylamino)-4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is sourced from PubChem (CID 130362539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).