[3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid

C19H20BBrN2O2 — CID 149228122

IUPAC[3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid
SMILESOB(O)c1cccc(CN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C19H20BBrN2O2/c21-14-7-8-17-16(10-14)15-5-2-6-18(19(15)23-17)22-11-12-3-1-4-13(9-12)20(24)25/h1,3-4,7-10,18,22-25H,2,5-6,11H2/t18-/m1/s1
InChIKeyXJTPTQVSPQLKSW-GOSISDBHSA-N
MW399.10 g/mol
LogP2.78
Rot. Bonds4

About [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid

[3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid (PubChem CID 149228122) has the molecular formula C19H20BBrN2O2 and a molecular weight of 399.10 g/mol. Its IUPAC name is [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid
PubChem CID149228122
Molecular FormulaC19H20BBrN2O2
Molecular Weight399.10 g/mol
Exact Mass398.08
IUPAC Name[3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid
SMILESOB(O)c1cccc(CN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C19H20BBrN2O2/c21-14-7-8-17-16(10-14)15-5-2-6-18(19(15)23-17)22-11-12-3-1-4-13(9-12)20(24)25/h1,3-4,7-10,18,22-25H,2,5-6,11H2/t18-/m1/s1
InChIKeyXJTPTQVSPQLKSW-GOSISDBHSA-N
XLogP2.78
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid (CID 149228122) is [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid is OB(O)c1cccc(CN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)c1.
What is the InChIKey of [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is XJTPTQVSPQLKSW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20BBrN2O2/c21-14-7-8-17-16(10-14)15-5-2-6-18(19(15)23-17)22-11-12-3-1-4-13(9-12)20(24)25/h1,3-4,7-10,18,22-25H,2,5-6,11H2/t18-/m1/s1.
What are the key properties of [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid?
[3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 399.10 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 149228122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).