(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide

C21H19BrN2O — CID 11176897

IUPAC(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C21H19BrN2O/c22-15-10-11-18-17(13-15)16-7-4-8-19(21(16)24-18)23-20(25)12-9-14-5-2-1-3-6-14/h1-3,5-6,9-13,19,24H,4,7-8H2,(H,23,25)/b12-9+
InChIKeyVYKYOUCSYLQIJD-FMIVXFBMSA-N
MW395.30 g/mol
LogP5.14
Rot. Bonds3

About (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide

(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide (PubChem CID 11176897) has the molecular formula C21H19BrN2O and a molecular weight of 395.30 g/mol. Its IUPAC name is (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide
PubChem CID11176897
Molecular FormulaC21H19BrN2O
Molecular Weight395.30 g/mol
Exact Mass394.07
IUPAC Name(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C21H19BrN2O/c22-15-10-11-18-17(13-15)16-7-4-8-19(21(16)24-18)23-20(25)12-9-14-5-2-1-3-6-14/h1-3,5-6,9-13,19,24H,4,7-8H2,(H,23,25)/b12-9+
InChIKeyVYKYOUCSYLQIJD-FMIVXFBMSA-N
XLogP5.14
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.30
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]benzamide
CID 11474133
6-bromo-N-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 68927585
N-benzhydryl-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 11442728
6-bromo-N-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 142505549
(1R)-6-bromo-N-(2-phenylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2177287
(E)-3-(3-bromophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919830
(E)-3-(3-bromophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 42904423
6-bromo-N-[(2R)-2-phenylpropyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 11258664
6-bromo-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 3414756
2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
CID 11189322
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-N-(2-phenylethyl)formamide
CID 59014685
3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid
CID 155191551

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide (CID 11176897) is (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC1CCCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide?
The InChIKey is VYKYOUCSYLQIJD-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H19BrN2O/c22-15-10-11-18-17(13-15)16-7-4-8-19(21(16)24-18)23-20(25)12-9-14-5-2-1-3-6-14/h1-3,5-6,9-13,19,24H,4,7-8H2,(H,23,25)/b12-9+.
What are the key properties of (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide?
(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide has a molecular weight of 395.30 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 11176897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).