[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium

C26H32N3O2+ — CID 2180633

IUPAC[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium
SMILESO=[N+]([O-])c1ccc(CC[NH2+][C@H]2CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)cc1
InChIInChI=1S/C26H31N3O2/c30-29(31)21-12-9-18(10-13-21)15-16-27-25-8-4-7-22-23-17-20(19-5-2-1-3-6-19)11-14-24(23)28-26(22)25/h9-14,17,19,25,27-28H,1-8,15-16H2/p+1/t25-/m0/s1
InChIKeyGBNLDDIXLMLCNJ-VWLOTQADSA-O
MW418.56 g/mol
LogP5.31
Rot. Bonds6

About [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium

[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium (PubChem CID 2180633) has the molecular formula C26H32N3O2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium
PubChem CID2180633
Molecular FormulaC26H32N3O2+
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Name[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium
SMILESO=[N+]([O-])c1ccc(CC[NH2+][C@H]2CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)cc1
InChIInChI=1S/C26H31N3O2/c30-29(31)21-12-9-18(10-13-21)15-16-27-25-8-4-7-22-23-17-20(19-5-2-1-3-6-19)11-14-24(23)28-26(22)25/h9-14,17,19,25,27-28H,1-8,15-16H2/p+1/t25-/m0/s1
InChIKeyGBNLDDIXLMLCNJ-VWLOTQADSA-O
XLogP5.31
TPSA75.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium with MolForge

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Related Compounds

6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2839198
6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 2839197
[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[(2R)-4-phenylbutan-2-yl]azanium
CID 7463718
N-[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]formamide
CID 755453
[(2R)-1-(4-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463676
(1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1350026
[(1S,3R)-3-methylcyclopentyl]-[(1R)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463638
(1S)-N-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 7463674
(1R)-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 7463671
[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[(1S)-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azanium
CID 7463689
dimethyl-[3-[[(1S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]azaniumyl]propyl]azanium
CID 2004357
(1R)-N-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1366741

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium?
The IUPAC name of [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium (CID 2180633) is [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium.
What is the SMILES notation for [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium?
The canonical SMILES for [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium is O=[N+]([O-])c1ccc(CC[NH2+][C@H]2CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)cc1.
What is the InChIKey of [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium?
The InChIKey is GBNLDDIXLMLCNJ-VWLOTQADSA-O. The full InChI is InChI=1S/C26H31N3O2/c30-29(31)21-12-9-18(10-13-21)15-16-27-25-8-4-7-22-23-17-20(19-5-2-1-3-6-19)11-14-24(23)28-26(22)25/h9-14,17,19,25,27-28H,1-8,15-16H2/p+1/t25-/m0/s1.
What are the key properties of [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium?
[(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium has a molecular weight of 418.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-cyclohexyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-[2-(4-nitrophenyl)ethyl]azanium is sourced from PubChem (CID 2180633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).