(2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide

C16H16BrN3O2 — CID 1072220

IUPAC(2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
SMILESCc1ccc2[nH]c(O)c(/N=N/C(=O)[C@@H]3CC34CCC4)c2c1Br
InChIInChI=1S/C16H16BrN3O2/c1-8-3-4-10-11(12(8)17)13(15(22)18-10)19-20-14(21)9-7-16(9)5-2-6-16/h3-4,9,18,22H,2,5-7H2,1H3/b20-19+/t9-/m0/s1
InChIKeyRNVMPNZSPJSBIW-BUCDZPDJSA-N
MW362.23 g/mol
LogP4.74
Rot. Bonds2

About (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide

(2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide (PubChem CID 1072220) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
PubChem CID1072220
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name(2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide
SMILESCc1ccc2[nH]c(O)c(/N=N/C(=O)[C@@H]3CC34CCC4)c2c1Br
InChIInChI=1S/C16H16BrN3O2/c1-8-3-4-10-11(12(8)17)13(15(22)18-10)19-20-14(21)9-7-16(9)5-2-6-16/h3-4,9,18,22H,2,5-7H2,1H3/b20-19+/t9-/m0/s1
InChIKeyRNVMPNZSPJSBIW-BUCDZPDJSA-N
XLogP4.74
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.74
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
The IUPAC name of (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide (CID 1072220) is (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide is Cc1ccc2[nH]c(O)c(/N=N/C(=O)[C@@H]3CC34CCC4)c2c1Br.
What is the InChIKey of (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
The InChIKey is RNVMPNZSPJSBIW-BUCDZPDJSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-8-3-4-10-11(12(8)17)13(15(22)18-10)19-20-14(21)9-7-16(9)5-2-6-16/h3-4,9,18,22H,2,5-7H2,1H3/b20-19+/t9-/m0/s1.
What are the key properties of (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide?
(2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide has a molecular weight of 362.23 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]spiro[2.3]hexane-2-carboxamide is sourced from PubChem (CID 1072220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).