5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol

C14H13BrN4O — CID 171468263

IUPAC5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
SMILESCC/C(=N\c1cn[nH]c1)c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H13BrN4O/c1-2-11(18-9-6-16-17-7-9)13-10-5-8(15)3-4-12(10)19-14(13)20/h3-7,19-20H,2H2,1H3,(H,16,17)/b18-11+
InChIKeyKTVYAOQMQJHESW-WOJGMQOQSA-N
MW333.19 g/mol
LogP3.89
Rot. Bonds3

About 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol

5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol (PubChem CID 171468263) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
PubChem CID171468263
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
SMILESCC/C(=N\c1cn[nH]c1)c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H13BrN4O/c1-2-11(18-9-6-16-17-7-9)13-10-5-8(15)3-4-12(10)19-14(13)20/h3-7,19-20H,2H2,1H3,(H,16,17)/b18-11+
InChIKeyKTVYAOQMQJHESW-WOJGMQOQSA-N
XLogP3.89
TPSA77.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol
CID 170980450
5-bromo-3-[C-ethyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]-1H-indol-2-ol
CID 170980390
5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
CID 170980467
1-[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanone
CID 170980351
3-(C-ethyl-N-pyridin-3-ylcarbonimidoyl)-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980308
2-[4-[1-(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)propylideneamino]phenyl]acetic acid
CID 135730714
3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980354
[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 170980532
3-[N-[1-(1-cyclopentylpiperidin-4-yl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980411
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
N-[3-(5-bromo-3-ethyl-1H-indol-2-yl)prop-2-ynyl]-4-fluoroaniline
CID 130346056

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol (CID 171468263) is 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol is CC/C(=N\c1cn[nH]c1)c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
The InChIKey is KTVYAOQMQJHESW-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-2-11(18-9-6-16-17-7-9)13-10-5-8(15)3-4-12(10)19-14(13)20/h3-7,19-20H,2H2,1H3,(H,16,17)/b18-11+.
What are the key properties of 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol has a molecular weight of 333.19 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 171468263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).