benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate

C20H19BrN2O2 — CID 11315519

IUPACbenzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate
SMILESO=C(NC1CCCc2c1[nH]c1ccc(Br)cc21)OCc1ccccc1
InChIInChI=1S/C20H19BrN2O2/c21-14-9-10-17-16(11-14)15-7-4-8-18(19(15)22-17)23-20(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,18,22H,4,7-8,12H2,(H,23,24)
InChIKeyYKHTXFXCBWSEFY-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.23
Rot. Bonds3

About benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate

benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate (PubChem CID 11315519) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate
PubChem CID11315519
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Namebenzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate
SMILESO=C(NC1CCCc2c1[nH]c1ccc(Br)cc21)OCc1ccccc1
InChIInChI=1S/C20H19BrN2O2/c21-14-9-10-17-16(11-14)15-7-4-8-18(19(15)22-17)23-20(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,18,22H,4,7-8,12H2,(H,23,24)
InChIKeyYKHTXFXCBWSEFY-UHFFFAOYSA-N
XLogP5.23
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate?
The IUPAC name of benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate (CID 11315519) is benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate.
What is the SMILES notation for benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate?
The canonical SMILES for benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate is O=C(NC1CCCc2c1[nH]c1ccc(Br)cc21)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate?
The InChIKey is YKHTXFXCBWSEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c21-14-9-10-17-16(11-14)15-7-4-8-18(19(15)22-17)23-20(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,18,22H,4,7-8,12H2,(H,23,24).
What are the key properties of benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate?
benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate has a molecular weight of 399.29 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)carbamate is sourced from PubChem (CID 11315519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).