3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide

C14H12BrN5O2 — CID 55913073

IUPAC3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide
SMILESCOc1ccnc(NNC(=O)c2[nH]c3ccccc3c2Br)n1
InChIInChI=1S/C14H12BrN5O2/c1-22-10-6-7-16-14(18-10)20-19-13(21)12-11(15)8-4-2-3-5-9(8)17-12/h2-7,17H,1H3,(H,19,21)(H,16,18,20)
InChIKeyVTLJDBVLWUCSCT-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.49
Rot. Bonds4

About 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide

3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide (PubChem CID 55913073) has the molecular formula C14H12BrN5O2 and a molecular weight of 362.19 g/mol. Its IUPAC name is 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide.

Molecular Properties

Compound Name3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide
PubChem CID55913073
Molecular FormulaC14H12BrN5O2
Molecular Weight362.19 g/mol
Exact Mass361.02
IUPAC Name3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide
SMILESCOc1ccnc(NNC(=O)c2[nH]c3ccccc3c2Br)n1
InChIInChI=1S/C14H12BrN5O2/c1-22-10-6-7-16-14(18-10)20-19-13(21)12-11(15)8-4-2-3-5-9(8)17-12/h2-7,17H,1H3,(H,19,21)(H,16,18,20)
InChIKeyVTLJDBVLWUCSCT-UHFFFAOYSA-N
XLogP2.49
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide?
The IUPAC name of 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide (CID 55913073) is 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide.
What is the SMILES notation for 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide?
The canonical SMILES for 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide is COc1ccnc(NNC(=O)c2[nH]c3ccccc3c2Br)n1.
What is the InChIKey of 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide?
The InChIKey is VTLJDBVLWUCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O2/c1-22-10-6-7-16-14(18-10)20-19-13(21)12-11(15)8-4-2-3-5-9(8)17-12/h2-7,17H,1H3,(H,19,21)(H,16,18,20).
What are the key properties of 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide?
3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide has a molecular weight of 362.19 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-(4-methoxypyrimidin-2-yl)-1H-indole-2-carbohydrazide is sourced from PubChem (CID 55913073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).