(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

C20H20BrN3O2 — CID 54353659

IUPAC(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESC[C@@H](N[C@@H]1CCc2[nH]c3ccc(Br)cc3c2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20BrN3O2/c1-12(13-2-6-16(7-3-13)24(25)26)22-15-5-9-20-18(11-15)17-10-14(21)4-8-19(17)23-20/h2-4,6-8,10,12,15,22-23H,5,9,11H2,1H3/t12-,15-/m1/s1
InChIKeyUHOPUYGYPYGVQM-IUODEOHRSA-N
MW414.30 g/mol
LogP5.05
Rot. Bonds4

About (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (PubChem CID 54353659) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

Molecular Properties

Compound Name(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
PubChem CID54353659
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESC[C@@H](N[C@@H]1CCc2[nH]c3ccc(Br)cc3c2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20BrN3O2/c1-12(13-2-6-16(7-3-13)24(25)26)22-15-5-9-20-18(11-15)17-10-14(21)4-8-19(17)23-20/h2-4,6-8,10,12,15,22-23H,5,9,11H2,1H3/t12-,15-/m1/s1
InChIKeyUHOPUYGYPYGVQM-IUODEOHRSA-N
XLogP5.05
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine
CID 67618667
6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole
CID 174444613
N-[1-(4-nitrophenyl)ethyl]cyclopropanamine
CID 43297230
(3R)-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine;hydrochloride
CID 154734790
N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4-methylcyclohexane-1-carboxamide
CID 92758417
(2R)-N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4,4,4-trifluoro-2-methylbutanamide
CID 92758575
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide
CID 46098178
N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide
CID 92768204
6-nitro-3-phenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 20568388
N-[(3R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,4-dichlorobenzamide
CID 92768183
2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
CID 11189322
N-methyl-4-nitro-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 170652555

Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The IUPAC name of (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (CID 54353659) is (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.
What is the SMILES notation for (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The canonical SMILES for (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is C[C@@H](N[C@@H]1CCc2[nH]c3ccc(Br)cc3c2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The InChIKey is UHOPUYGYPYGVQM-IUODEOHRSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-12(13-2-6-16(7-3-13)24(25)26)22-15-5-9-20-18(11-15)17-10-14(21)4-8-19(17)23-20/h2-4,6-8,10,12,15,22-23H,5,9,11H2,1H3/t12-,15-/m1/s1.
What are the key properties of (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine has a molecular weight of 414.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is sourced from PubChem (CID 54353659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).