2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol

C23H26BrFN2O — CID 151215373

IUPAC2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc([C@@H](CF)N[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C23H26BrFN2O/c1-23(2,28)15-8-6-14(7-9-15)21(13-25)26-20-5-3-4-17-18-12-16(24)10-11-19(18)27-22(17)20/h6-12,20-21,26-28H,3-5,13H2,1-2H3/t20-,21-/m1/s1
InChIKeyNLDJBOSPEGYAMQ-NHCUHLMSSA-N
MW445.38 g/mol
LogP5.84
Rot. Bonds5

About 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol

2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol (PubChem CID 151215373) has the molecular formula C23H26BrFN2O and a molecular weight of 445.38 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol
PubChem CID151215373
Molecular FormulaC23H26BrFN2O
Molecular Weight445.38 g/mol
Exact Mass444.12
IUPAC Name2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc([C@@H](CF)N[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C23H26BrFN2O/c1-23(2,28)15-8-6-14(7-9-15)21(13-25)26-20-5-3-4-17-18-12-16(24)10-11-19(18)27-22(17)20/h6-12,20-21,26-28H,3-5,13H2,1-2H3/t20-,21-/m1/s1
InChIKeyNLDJBOSPEGYAMQ-NHCUHLMSSA-N
XLogP5.84
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.84
H-Bond Donors ≤ 53
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 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol (CID 151215373) is 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol is CC(C)(O)c1ccc([C@@H](CF)N[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)cc1.
What is the InChIKey of 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol?
The InChIKey is NLDJBOSPEGYAMQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H26BrFN2O/c1-23(2,28)15-8-6-14(7-9-15)21(13-25)26-20-5-3-4-17-18-12-16(24)10-11-19(18)27-22(17)20/h6-12,20-21,26-28H,3-5,13H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol?
2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol has a molecular weight of 445.38 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-fluoroethyl]phenyl]propan-2-ol is sourced from PubChem (CID 151215373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).