3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide

C17H18ClN5O2 — CID 137100549

IUPAC3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)C(c1cc2cc(Cl)ccc2[nH]1)n1cc(C=CC(=O)NO)nn1
InChIInChI=1S/C17H18ClN5O2/c1-10(2)17(15-8-11-7-12(18)3-5-14(11)19-15)23-9-13(20-22-23)4-6-16(24)21-25/h3-10,17,19,25H,1-2H3,(H,21,24)
InChIKeyRVPLNNDCWJQVKM-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.18
Rot. Bonds5

About 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide

3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 137100549) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID137100549
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)C(c1cc2cc(Cl)ccc2[nH]1)n1cc(C=CC(=O)NO)nn1
InChIInChI=1S/C17H18ClN5O2/c1-10(2)17(15-8-11-7-12(18)3-5-14(11)19-15)23-9-13(20-22-23)4-6-16(24)21-25/h3-10,17,19,25H,1-2H3,(H,21,24)
InChIKeyRVPLNNDCWJQVKM-UHFFFAOYSA-N
XLogP3.18
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide (CID 137100549) is 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide is CC(C)C(c1cc2cc(Cl)ccc2[nH]1)n1cc(C=CC(=O)NO)nn1.
What is the InChIKey of 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is RVPLNNDCWJQVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-10(2)17(15-8-11-7-12(18)3-5-14(11)19-15)23-9-13(20-22-23)4-6-16(24)21-25/h3-10,17,19,25H,1-2H3,(H,21,24).
What are the key properties of 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 359.82 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 137100549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).