4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide

C26H29N3O3 — CID 171347778

IUPAC4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide
SMILESCC1(C)c2ccccc2N(Cc2ccc(OCCCC(=O)NO)cc2)C1c1cccnc1
InChIInChI=1S/C26H29N3O3/c1-26(2)22-8-3-4-9-23(22)29(25(26)20-7-5-15-27-17-20)18-19-11-13-21(14-12-19)32-16-6-10-24(30)28-31/h3-5,7-9,11-15,17,25,31H,6,10,16,18H2,1-2H3,(H,28,30)
InChIKeyAPYUDVHFMXBUIH-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.79
Rot. Bonds8

About 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide

4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide (PubChem CID 171347778) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide
PubChem CID171347778
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide
SMILESCC1(C)c2ccccc2N(Cc2ccc(OCCCC(=O)NO)cc2)C1c1cccnc1
InChIInChI=1S/C26H29N3O3/c1-26(2)22-8-3-4-9-23(22)29(25(26)20-7-5-15-27-17-20)18-19-11-13-21(14-12-19)32-16-6-10-24(30)28-31/h3-5,7-9,11-15,17,25,31H,6,10,16,18H2,1-2H3,(H,28,30)
InChIKeyAPYUDVHFMXBUIH-UHFFFAOYSA-N
XLogP4.79
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide?
The IUPAC name of 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide (CID 171347778) is 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide.
What is the SMILES notation for 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide?
The canonical SMILES for 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide is CC1(C)c2ccccc2N(Cc2ccc(OCCCC(=O)NO)cc2)C1c1cccnc1.
What is the InChIKey of 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide?
The InChIKey is APYUDVHFMXBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2)22-8-3-4-9-23(22)29(25(26)20-7-5-15-27-17-20)18-19-11-13-21(14-12-19)32-16-6-10-24(30)28-31/h3-5,7-9,11-15,17,25,31H,6,10,16,18H2,1-2H3,(H,28,30).
What are the key properties of 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide?
4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide has a molecular weight of 431.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl)methyl]phenoxy]-N-hydroxybutanamide is sourced from PubChem (CID 171347778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).