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

C20H19BrN2O — CID 11451896

IUPACN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2CCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C20H19BrN2O/c1-12-4-2-5-13(10-12)20(24)23-18-7-3-6-15-16-11-14(21)8-9-17(16)22-19(15)18/h2,4-5,8-11,18,22H,3,6-7H2,1H3,(H,23,24)
InChIKeyBBMRKYQFAGEGAY-UHFFFAOYSA-N
MW383.29 g/mol
LogP5.05
Rot. Bonds2

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

N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide (PubChem CID 11451896) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide
PubChem CID11451896
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC NameN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2CCCc3c2[nH]c2ccc(Br)cc32)c1
InChIInChI=1S/C20H19BrN2O/c1-12-4-2-5-13(10-12)20(24)23-18-7-3-6-15-16-11-14(21)8-9-17(16)22-19(15)18/h2,4-5,8-11,18,22H,3,6-7H2,1H3,(H,23,24)
InChIKeyBBMRKYQFAGEGAY-UHFFFAOYSA-N
XLogP5.05
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-1-yl)-3-methylbenzamide?
The IUPAC name of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide (CID 11451896) is N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide.
What is the SMILES notation for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide?
The canonical SMILES for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide is Cc1cccc(C(=O)NC2CCCc3c2[nH]c2ccc(Br)cc32)c1.
What is the InChIKey of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide?
The InChIKey is BBMRKYQFAGEGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-12-4-2-5-13(10-12)20(24)23-18-7-3-6-15-16-11-14(21)8-9-17(16)22-19(15)18/h2,4-5,8-11,18,22H,3,6-7H2,1H3,(H,23,24).
What are the key properties of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide?
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-methylbenzamide has a molecular weight of 383.29 g/mol, XLogP of 5.05, 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-1-yl)-3-methylbenzamide is sourced from PubChem (CID 11451896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).