3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C23H27ClN2O3 — CID 76837994

IUPAC3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCCO)CCc1ccccc1Cl)NO
InChIInChI=1S/C23H27ClN2O3/c24-21-5-2-1-4-18(21)12-14-26(13-3-15-27)22-10-8-19-16-17(6-9-20(19)22)7-11-23(28)25-29/h1-2,4-7,9,11,16,22,27,29H,3,8,10,12-15H2,(H,25,28)
InChIKeyWBVLTPRNKBIRGM-UHFFFAOYSA-N
MW414.93 g/mol
LogP3.77
Rot. Bonds9

About 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76837994) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID76837994
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCCO)CCc1ccccc1Cl)NO
InChIInChI=1S/C23H27ClN2O3/c24-21-5-2-1-4-18(21)12-14-26(13-3-15-27)22-10-8-19-16-17(6-9-20(19)22)7-11-23(28)25-29/h1-2,4-7,9,11,16,22,27,29H,3,8,10,12-15H2,(H,25,28)
InChIKeyWBVLTPRNKBIRGM-UHFFFAOYSA-N
XLogP3.77
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76837994) is 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc2c(c1)CCC2N(CCCO)CCc1ccccc1Cl)NO.
What is the InChIKey of 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is WBVLTPRNKBIRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c24-21-5-2-1-4-18(21)12-14-26(13-3-15-27)22-10-8-19-16-17(6-9-20(19)22)7-11-23(28)25-29/h1-2,4-7,9,11,16,22,27,29H,3,8,10,12-15H2,(H,25,28).
What are the key properties of 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 414.93 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76837994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).