(1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine

C20H21BrN2 — CID 44533012

IUPAC(1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESC[C@H](N[C@H]1CCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C20H21BrN2/c1-13(14-6-3-2-4-7-14)22-19-9-5-8-16-17-12-15(21)10-11-18(17)23-20(16)19/h2-4,6-7,10-13,19,22-23H,5,8-9H2,1H3/t13-,19-/m0/s1
InChIKeyUBCANUJMHQFBRX-DJJJIMSYSA-N
MW369.31 g/mol
LogP5.66
Rot. Bonds3

About (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine

(1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 44533012) has the molecular formula C20H21BrN2 and a molecular weight of 369.31 g/mol. Its IUPAC name is (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound Name(1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID44533012
Molecular FormulaC20H21BrN2
Molecular Weight369.31 g/mol
Exact Mass368.09
IUPAC Name(1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESC[C@H](N[C@H]1CCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C20H21BrN2/c1-13(14-6-3-2-4-7-14)22-19-9-5-8-16-17-12-15(21)10-11-18(17)23-20(16)19/h2-4,6-7,10-13,19,22-23H,5,8-9H2,1H3/t13-,19-/m0/s1
InChIKeyUBCANUJMHQFBRX-DJJJIMSYSA-N
XLogP5.66
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.31
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 274874
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CID 10037784
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CID 5380465
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CID 13249
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CID 71167
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CID 201166
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CID 56675778
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CID 268877
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Frequently Asked Questions

What is the IUPAC name of (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 44533012) is (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine is C[C@H](N[C@H]1CCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1.
What is the InChIKey of (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is UBCANUJMHQFBRX-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H21BrN2/c1-13(14-6-3-2-4-7-14)22-19-9-5-8-16-17-12-15(21)10-11-18(17)23-20(16)19/h2-4,6-7,10-13,19,22-23H,5,8-9H2,1H3/t13-,19-/m0/s1.
What are the key properties of (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
(1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 369.31 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-bromo-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 44533012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).