3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide

C26H24FN3O3 — CID 130362421

IUPAC3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N(C)c1cccc(-c2c(F)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1
InChIInChI=1S/C26H24FN3O3/c1-5-21(31)30(4)16-8-6-7-14(11-16)22-19(27)13-18(25(28)32)24-23(22)17-10-9-15(26(2,3)33)12-20(17)29-24/h5-13,29,33H,1H2,2-4H3,(H2,28,32)
InChIKeyPJVXOFWKNBGUDH-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.60
Rot. Bonds5

About 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide

3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide (PubChem CID 130362421) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide
PubChem CID130362421
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N(C)c1cccc(-c2c(F)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1
InChIInChI=1S/C26H24FN3O3/c1-5-21(31)30(4)16-8-6-7-14(11-16)22-19(27)13-18(25(28)32)24-23(22)17-10-9-15(26(2,3)33)12-20(17)29-24/h5-13,29,33H,1H2,2-4H3,(H2,28,32)
InChIKeyPJVXOFWKNBGUDH-UHFFFAOYSA-N
XLogP4.60
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide?
The IUPAC name of 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide (CID 130362421) is 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide is C=CC(=O)N(C)c1cccc(-c2c(F)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1.
What is the InChIKey of 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide?
The InChIKey is PJVXOFWKNBGUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-5-21(31)30(4)16-8-6-7-14(11-16)22-19(27)13-18(25(28)32)24-23(22)17-10-9-15(26(2,3)33)12-20(17)29-24/h5-13,29,33H,1H2,2-4H3,(H2,28,32).
What are the key properties of 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide?
3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).