N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide

C27H22FN3O3 — CID 70275523

IUPACN-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
SMILESO=C(Nc1ccc2[nH]c3c(c2c1)CC(C12C=CC=CC1C(=O)NC2=O)CC3)c1ccc(F)cc1
InChIInChI=1S/C27H22FN3O3/c28-17-7-4-15(5-8-17)24(32)29-18-9-11-23-20(14-18)19-13-16(6-10-22(19)30-23)27-12-2-1-3-21(27)25(33)31-26(27)34/h1-5,7-9,11-12,14,16,21,30H,6,10,13H2,(H,29,32)(H,31,33,34)
InChIKeyPPSZCMVJUSYEMG-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.05
Rot. Bonds3

About N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide

N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide (PubChem CID 70275523) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
PubChem CID70275523
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC NameN-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
SMILESO=C(Nc1ccc2[nH]c3c(c2c1)CC(C12C=CC=CC1C(=O)NC2=O)CC3)c1ccc(F)cc1
InChIInChI=1S/C27H22FN3O3/c28-17-7-4-15(5-8-17)24(32)29-18-9-11-23-20(14-18)19-13-16(6-10-22(19)30-23)27-12-2-1-3-21(27)25(33)31-26(27)34/h1-5,7-9,11-12,14,16,21,30H,6,10,13H2,(H,29,32)(H,31,33,34)
InChIKeyPPSZCMVJUSYEMG-UHFFFAOYSA-N
XLogP4.05
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide (CID 70275523) is N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide is O=C(Nc1ccc2[nH]c3c(c2c1)CC(C12C=CC=CC1C(=O)NC2=O)CC3)c1ccc(F)cc1.
What is the InChIKey of N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide?
The InChIKey is PPSZCMVJUSYEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c28-17-7-4-15(5-8-17)24(32)29-18-9-11-23-20(14-18)19-13-16(6-10-22(19)30-23)27-12-2-1-3-21(27)25(33)31-26(27)34/h1-5,7-9,11-12,14,16,21,30H,6,10,13H2,(H,29,32)(H,31,33,34).
What are the key properties of N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide?
N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide has a molecular weight of 455.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-dioxo-7aH-isoindol-3a-yl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 70275523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).