3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide

C23H30FN5O2 — CID 170980300

IUPAC3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)NCCC(C)(C)F)cc12
InChIInChI=1S/C23H30FN5O2/c1-6-18(27-16-12-26-29(13-16)14(2)3)20-17-11-15(7-8-19(17)28-22(20)31)21(30)25-10-9-23(4,5)24/h7-8,11-14,28,31H,6,9-10H2,1-5H3,(H,25,30)/b27-18+
InChIKeyHUWKHHUZGDXNGT-OVVQPSECSA-N
MW427.52 g/mol
LogP5.05
Rot. Bonds8

About 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide

3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide (PubChem CID 170980300) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide
PubChem CID170980300
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)NCCC(C)(C)F)cc12
InChIInChI=1S/C23H30FN5O2/c1-6-18(27-16-12-26-29(13-16)14(2)3)20-17-11-15(7-8-19(17)28-22(20)31)21(30)25-10-9-23(4,5)24/h7-8,11-14,28,31H,6,9-10H2,1-5H3,(H,25,30)/b27-18+
InChIKeyHUWKHHUZGDXNGT-OVVQPSECSA-N
XLogP5.05
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide?
The IUPAC name of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide (CID 170980300) is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide?
The canonical SMILES for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide is CC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)NCCC(C)(C)F)cc12.
What is the InChIKey of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide?
The InChIKey is HUWKHHUZGDXNGT-OVVQPSECSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-6-18(27-16-12-26-29(13-16)14(2)3)20-17-11-15(7-8-19(17)28-22(20)31)21(30)25-10-9-23(4,5)24/h7-8,11-14,28,31H,6,9-10H2,1-5H3,(H,25,30)/b27-18+.
What are the key properties of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide?
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide is sourced from PubChem (CID 170980300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).