N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide

C20H21BrN2O — CID 46098178

IUPACN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide
SMILESCC1=CCC=CC1C(=O)NC1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C20H21BrN2O/c1-12-4-2-3-5-15(12)20(24)22-14-7-9-19-17(11-14)16-10-13(21)6-8-18(16)23-19/h3-6,8,10,14-15,23H,2,7,9,11H2,1H3,(H,22,24)
InChIKeyMZEPIKKBFBBBLA-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.43
Rot. Bonds2

About N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide

N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide (PubChem CID 46098178) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide
PubChem CID46098178
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC NameN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide
SMILESCC1=CCC=CC1C(=O)NC1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C20H21BrN2O/c1-12-4-2-3-5-15(12)20(24)22-14-7-9-19-17(11-14)16-10-13(21)6-8-18(16)23-19/h3-6,8,10,14-15,23H,2,7,9,11H2,1H3,(H,22,24)
InChIKeyMZEPIKKBFBBBLA-UHFFFAOYSA-N
XLogP4.43
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide?
The IUPAC name of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide (CID 46098178) is N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide.
What is the SMILES notation for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide?
The canonical SMILES for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide is CC1=CCC=CC1C(=O)NC1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide?
The InChIKey is MZEPIKKBFBBBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-12-4-2-3-5-15(12)20(24)22-14-7-9-19-17(11-14)16-10-13(21)6-8-18(16)23-19/h3-6,8,10,14-15,23H,2,7,9,11H2,1H3,(H,22,24).
What are the key properties of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide?
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide has a molecular weight of 385.31 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide is sourced from PubChem (CID 46098178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).