(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C27H28FN5O2 — CID 58613699

IUPAC(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]ncc1CN(CCc1c[nH]c2cc(F)ccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C27H28FN5O2/c1-17-21(15-30-31-17)16-33(11-10-20-14-29-25-13-22(28)5-7-23(20)25)26-8-4-19-12-18(2-6-24(19)26)3-9-27(34)32-35/h2-3,5-7,9,12-15,26,29,35H,4,8,10-11,16H2,1H3,(H,30,31)(H,32,34)/b9-3+
InChIKeyLIMVEFLSCSZYDH-YCRREMRBSA-N
MW473.55 g/mol
LogP4.59
Rot. Bonds8

About (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58613699) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58613699
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]ncc1CN(CCc1c[nH]c2cc(F)ccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C27H28FN5O2/c1-17-21(15-30-31-17)16-33(11-10-20-14-29-25-13-22(28)5-7-23(20)25)26-8-4-19-12-18(2-6-24(19)26)3-9-27(34)32-35/h2-3,5-7,9,12-15,26,29,35H,4,8,10-11,16H2,1H3,(H,30,31)(H,32,34)/b9-3+
InChIKeyLIMVEFLSCSZYDH-YCRREMRBSA-N
XLogP4.59
TPSA97.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.59
H-Bond Donors ≤ 54
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 (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58613699) is (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1[nH]ncc1CN(CCc1c[nH]c2cc(F)ccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is LIMVEFLSCSZYDH-YCRREMRBSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17-21(15-30-31-17)16-33(11-10-20-14-29-25-13-22(28)5-7-23(20)25)26-8-4-19-12-18(2-6-24(19)26)3-9-27(34)32-35/h2-3,5-7,9,12-15,26,29,35H,4,8,10-11,16H2,1H3,(H,30,31)(H,32,34)/b9-3+.
What are the key properties of (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 473.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).