N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C28H34N4O3 — CID 3936690

IUPACN-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)/N=N/c2c(O)n(CCCC#N)c3ccccc23)cc1
InChIInChI=1S/C28H34N4O3/c1-27(2,3)19-28(4,5)20-12-14-21(15-13-20)35-18-24(33)30-31-25-22-10-6-7-11-23(22)32(26(25)34)17-9-8-16-29/h6-7,10-15,34H,8-9,17-19H2,1-5H3/b31-30+
InChIKeyBIAZRYZDOVTAKA-NVQSTNCTSA-N
MW474.61 g/mol
LogP7.05
Rot. Bonds9

About N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 3936690) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID3936690
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)/N=N/c2c(O)n(CCCC#N)c3ccccc23)cc1
InChIInChI=1S/C28H34N4O3/c1-27(2,3)19-28(4,5)20-12-14-21(15-13-20)35-18-24(33)30-31-25-22-10-6-7-11-23(22)32(26(25)34)17-9-8-16-29/h6-7,10-15,34H,8-9,17-19H2,1-5H3/b31-30+
InChIKeyBIAZRYZDOVTAKA-NVQSTNCTSA-N
XLogP7.05
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 3936690) is N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)/N=N/c2c(O)n(CCCC#N)c3ccccc23)cc1.
What is the InChIKey of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is BIAZRYZDOVTAKA-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-27(2,3)19-28(4,5)20-12-14-21(15-13-20)35-18-24(33)30-31-25-22-10-6-7-11-23(22)32(26(25)34)17-9-8-16-29/h6-7,10-15,34H,8-9,17-19H2,1-5H3/b31-30+.
What are the key properties of N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 474.61 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 3936690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).