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

C19H21BrN4O2 — CID 170980450

IUPAC5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol
SMILESCC/C(=N\c1cnn(C2CCOCC2)c1)c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H21BrN4O2/c1-2-16(18-15-9-12(20)3-4-17(15)23-19(18)25)22-13-10-21-24(11-13)14-5-7-26-8-6-14/h3-4,9-11,14,23,25H,2,5-8H2,1H3/b22-16+
InChIKeyUXNFZGHCIPFBLZ-CJLVFECKSA-N
MW417.31 g/mol
LogP4.71
Rot. Bonds4

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

5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol (PubChem CID 170980450) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol
PubChem CID170980450
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol
SMILESCC/C(=N\c1cnn(C2CCOCC2)c1)c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H21BrN4O2/c1-2-16(18-15-9-12(20)3-4-17(15)23-19(18)25)22-13-10-21-24(11-13)14-5-7-26-8-6-14/h3-4,9-11,14,23,25H,2,5-8H2,1H3/b22-16+
InChIKeyUXNFZGHCIPFBLZ-CJLVFECKSA-N
XLogP4.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
CID 171468263
3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-methyl-1H-indole-5-carboxamide
CID 170980361
3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide
CID 170980439
3-[N-[1-(1-cyclopentylpiperidin-4-yl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980411
3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980468
5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
CID 170980467
5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-pyrrolo[2,3-c]pyridin-2-ol
CID 156781798
1-[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanone
CID 170980351
5-bromo-3-[C-ethyl-N-[5-(trifluoromethyl)-2-pyridinyl]carbonimidoyl]-1H-indol-2-ol
CID 170980390
[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-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980354
1-[4-[4-[1-[2-hydroxy-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 156781862

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol (CID 170980450) is 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol is CC/C(=N\c1cnn(C2CCOCC2)c1)c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol?
The InChIKey is UXNFZGHCIPFBLZ-CJLVFECKSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c1-2-16(18-15-9-12(20)3-4-17(15)23-19(18)25)22-13-10-21-24(11-13)14-5-7-26-8-6-14/h3-4,9-11,14,23,25H,2,5-8H2,1H3/b22-16+.
What are the key properties of 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol?
5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol has a molecular weight of 417.31 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 170980450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).