ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate

C22H23FN2O2 — CID 70916995

IUPACethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCCC1
InChIInChI=1S/C22H23FN2O2/c1-2-27-22(26)24-17-10-11-21-19(13-17)18-8-3-4-9-20(18)25(21)14-15-6-5-7-16(23)12-15/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,24,26)
InChIKeyDUTVHPPTYUVSRG-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.28
Rot. Bonds4

About ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate

ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate (PubChem CID 70916995) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate
PubChem CID70916995
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Nameethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCCC1
InChIInChI=1S/C22H23FN2O2/c1-2-27-22(26)24-17-10-11-21-19(13-17)18-8-3-4-9-20(18)25(21)14-15-6-5-7-16(23)12-15/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,24,26)
InChIKeyDUTVHPPTYUVSRG-UHFFFAOYSA-N
XLogP5.28
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate?
The IUPAC name of ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate (CID 70916995) is ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate?
The canonical SMILES for ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCCC1.
What is the InChIKey of ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate?
The InChIKey is DUTVHPPTYUVSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-2-27-22(26)24-17-10-11-21-19(13-17)18-8-3-4-9-20(18)25(21)14-15-6-5-7-16(23)12-15/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,24,26).
What are the key properties of ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate?
ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate has a molecular weight of 366.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbamate is sourced from PubChem (CID 70916995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).