(1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide

C17H18BrN3O2 — CID 136856988

IUPAC(1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1cc2c(/N=N/C(=O)C3[C@H]4CCCC[C@H]34)c(O)[nH]c2cc1Br
InChIInChI=1S/C17H18BrN3O2/c1-8-6-11-13(7-12(8)18)19-17(23)15(11)20-21-16(22)14-9-4-2-3-5-10(9)14/h6-7,9-10,14,19,23H,2-5H2,1H3/b21-20+/t9-,10-/m0/s1
InChIKeyBUOUYNUFNGLTNV-JVZTZDFMSA-N
MW376.25 g/mol
LogP4.99
Rot. Bonds2

About (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 136856988) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID136856988
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name(1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1cc2c(/N=N/C(=O)C3[C@H]4CCCC[C@H]34)c(O)[nH]c2cc1Br
InChIInChI=1S/C17H18BrN3O2/c1-8-6-11-13(7-12(8)18)19-17(23)15(11)20-21-16(22)14-9-4-2-3-5-10(9)14/h6-7,9-10,14,19,23H,2-5H2,1H3/b21-20+/t9-,10-/m0/s1
InChIKeyBUOUYNUFNGLTNV-JVZTZDFMSA-N
XLogP4.99
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide (CID 136856988) is (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide is Cc1cc2c(/N=N/C(=O)C3[C@H]4CCCC[C@H]34)c(O)[nH]c2cc1Br.
What is the InChIKey of (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is BUOUYNUFNGLTNV-JVZTZDFMSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-8-6-11-13(7-12(8)18)19-17(23)15(11)20-21-16(22)14-9-4-2-3-5-10(9)14/h6-7,9-10,14,19,23H,2-5H2,1H3/b21-20+/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 376.25 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 136856988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).