4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide

C27H21FN4O2 — CID 68787311

IUPAC4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide
SMILESCc1c(Nc2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(N)=O)ccc3c12
InChIInChI=1S/C27H21FN4O2/c1-14-18(3-2-4-22(14)31-17-8-6-16(28)7-9-17)19-11-12-21(27(30)34)25-24(19)20-10-5-15(26(29)33)13-23(20)32-25/h2-13,31-32H,1H3,(H2,29,33)(H2,30,34)
InChIKeyYNCPIIVXPPBXLW-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.38
Rot. Bonds5

About 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide

4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide (PubChem CID 68787311) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide.

Molecular Properties

Compound Name4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide
PubChem CID68787311
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide
SMILESCc1c(Nc2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(N)=O)ccc3c12
InChIInChI=1S/C27H21FN4O2/c1-14-18(3-2-4-22(14)31-17-8-6-16(28)7-9-17)19-11-12-21(27(30)34)25-24(19)20-10-5-15(26(29)33)13-23(20)32-25/h2-13,31-32H,1H3,(H2,29,33)(H2,30,34)
InChIKeyYNCPIIVXPPBXLW-UHFFFAOYSA-N
XLogP5.38
TPSA114.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide?
The IUPAC name of 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide (CID 68787311) is 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide.
What is the SMILES notation for 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide?
The canonical SMILES for 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide is Cc1c(Nc2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(N)=O)ccc3c12.
What is the InChIKey of 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide?
The InChIKey is YNCPIIVXPPBXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-14-18(3-2-4-22(14)31-17-8-6-16(28)7-9-17)19-11-12-21(27(30)34)25-24(19)20-10-5-15(26(29)33)13-23(20)32-25/h2-13,31-32H,1H3,(H2,29,33)(H2,30,34).
What are the key properties of 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide?
4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide has a molecular weight of 452.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoroanilino)-2-methylphenyl]-9H-carbazole-1,7-dicarboxamide is sourced from PubChem (CID 68787311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).