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

C26H31BrN4O — CID 163410624

IUPAC1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(CN[C@@H]3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1
InChIInChI=1S/C26H31BrN4O/c1-18(32)31-13-11-30(12-14-31)17-20-7-5-19(6-8-20)16-28-25-4-2-3-22-23-15-21(27)9-10-24(23)29-26(22)25/h5-10,15,25,28-29H,2-4,11-14,16-17H2,1H3/t25-/m1/s1
InChIKeyKUYTWORQALRRAV-RUZDIDTESA-N
MW495.47 g/mol
LogP4.76
Rot. Bonds5

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

1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 163410624) has the molecular formula C26H31BrN4O and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID163410624
Molecular FormulaC26H31BrN4O
Molecular Weight495.47 g/mol
Exact Mass494.17
IUPAC Name1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(CN[C@@H]3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1
InChIInChI=1S/C26H31BrN4O/c1-18(32)31-13-11-30(12-14-31)17-20-7-5-19(6-8-20)16-28-25-4-2-3-22-23-15-21(27)9-10-24(23)29-26(22)25/h5-10,15,25,28-29H,2-4,11-14,16-17H2,1H3/t25-/m1/s1
InChIKeyKUYTWORQALRRAV-RUZDIDTESA-N
XLogP4.76
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
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 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone (CID 163410624) is 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(CN[C@@H]3CCCc4c3[nH]c3ccc(Br)cc43)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is KUYTWORQALRRAV-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31BrN4O/c1-18(32)31-13-11-30(12-14-31)17-20-7-5-19(6-8-20)16-28-25-4-2-3-22-23-15-21(27)9-10-24(23)29-26(22)25/h5-10,15,25,28-29H,2-4,11-14,16-17H2,1H3/t25-/m1/s1.
What are the key properties of 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 495.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 163410624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).