5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol

C21H26N4O2 — CID 170980467

IUPAC5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(O)C3CC3)cc12
InChIInChI=1S/C21H26N4O2/c1-4-17(23-15-10-22-25(11-15)12(2)3)19-16-9-14(20(26)13-5-6-13)7-8-18(16)24-21(19)27/h7-13,20,24,26-27H,4-6H2,1-3H3/b23-17+
InChIKeyQUISGMYQCIYMMH-HAVVHWLPSA-N
MW366.47 g/mol
LogP4.63
Rot. Bonds6

About 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol

5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol (PubChem CID 170980467) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
PubChem CID170980467
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(O)C3CC3)cc12
InChIInChI=1S/C21H26N4O2/c1-4-17(23-15-10-22-25(11-15)12(2)3)19-16-9-14(20(26)13-5-6-13)7-8-18(16)24-21(19)27/h7-13,20,24,26-27H,4-6H2,1-3H3/b23-17+
InChIKeyQUISGMYQCIYMMH-HAVVHWLPSA-N
XLogP4.63
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.63
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 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol (CID 170980467) is 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol is CC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(O)C3CC3)cc12.
What is the InChIKey of 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
The InChIKey is QUISGMYQCIYMMH-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-17(23-15-10-22-25(11-15)12(2)3)19-16-9-14(20(26)13-5-6-13)7-8-18(16)24-21(19)27/h7-13,20,24,26-27H,4-6H2,1-3H3/b23-17+.
What are the key properties of 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?
5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol has a molecular weight of 366.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 170980467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).