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

C26H31N3O2 — CID 2839198

IUPAC6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESO=[N+]([O-])c1ccc(CCNC2CCCc3c2[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
InChIKeyGBNLDDIXLMLCNJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.33
Rot. Bonds6

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

6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 2839198) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound Name6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID2839198
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESO=[N+]([O-])c1ccc(CCNC2CCCc3c2[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
InChIKeyGBNLDDIXLMLCNJ-UHFFFAOYSA-N
XLogP6.33
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 2839198) is 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine is O=[N+]([O-])c1ccc(CCNC2CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)cc1.
What is the InChIKey of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is GBNLDDIXLMLCNJ-UHFFFAOYSA-N. 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.
What are the key properties of 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 417.55 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-N-[2-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 2839198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).