(8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate

C25H21NO3 — CID 23470459

IUPAC(8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate
SMILESO=C(OC1CCc2[nH]c3c(Oc4ccccc4)cccc3c2C1)c1ccccc1
InChIInChI=1S/C25H21NO3/c27-25(17-8-3-1-4-9-17)29-19-14-15-22-21(16-19)20-12-7-13-23(24(20)26-22)28-18-10-5-2-6-11-18/h1-13,19,26H,14-16H2
InChIKeyCKKSJJPFRWCQFT-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.67
Rot. Bonds4

About (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate

(8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate (PubChem CID 23470459) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate.

Molecular Properties

Compound Name(8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate
PubChem CID23470459
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name(8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate
SMILESO=C(OC1CCc2[nH]c3c(Oc4ccccc4)cccc3c2C1)c1ccccc1
InChIInChI=1S/C25H21NO3/c27-25(17-8-3-1-4-9-17)29-19-14-15-22-21(16-19)20-12-7-13-23(24(20)26-22)28-18-10-5-2-6-11-18/h1-13,19,26H,14-16H2
InChIKeyCKKSJJPFRWCQFT-UHFFFAOYSA-N
XLogP5.67
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-6-yl) benzoate
CID 58512009
[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-1-yl]methyl benzoate
CID 23470321
(4-oxocycloheptyl) benzoate
CID 24971560
(4-methoxycyclohexyl) benzoate
CID 101493670
[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate
CID 12891847
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
2-(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)acetic acid
CID 84630860
1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl benzoate
CID 163638999
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
6-methyl-N-(3-pyrazin-2-yloxyphenyl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 46431719
3-methoxy-N-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113097324

Frequently Asked Questions

What is the IUPAC name of (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate?
The IUPAC name of (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate (CID 23470459) is (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate.
What is the SMILES notation for (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate?
The canonical SMILES for (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate is O=C(OC1CCc2[nH]c3c(Oc4ccccc4)cccc3c2C1)c1ccccc1.
What is the InChIKey of (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate?
The InChIKey is CKKSJJPFRWCQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c27-25(17-8-3-1-4-9-17)29-19-14-15-22-21(16-19)20-12-7-13-23(24(20)26-22)28-18-10-5-2-6-11-18/h1-13,19,26H,14-16H2.
What are the key properties of (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate?
(8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate has a molecular weight of 383.45 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl) benzoate is sourced from PubChem (CID 23470459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).