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

C27H26ClFN4O2 — CID 58613589

IUPAC(E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(F)ccc12)Cc1cc(Cl)c[nH]1)NO
InChIInChI=1S/C27H26ClFN4O2/c28-20-12-22(30-15-20)16-33(10-9-19-14-31-25-13-21(29)4-6-23(19)25)26-7-3-18-11-17(1-5-24(18)26)2-8-27(34)32-35/h1-2,4-6,8,11-15,26,30-31,35H,3,7,9-10,16H2,(H,32,34)/b8-2+
InChIKeyFTZBHZIZEKOVJC-KRXBUXKQSA-N
MW492.98 g/mol
LogP5.54
Rot. Bonds8

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

(E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58613589) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58613589
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name(E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(F)ccc12)Cc1cc(Cl)c[nH]1)NO
InChIInChI=1S/C27H26ClFN4O2/c28-20-12-22(30-15-20)16-33(10-9-19-14-31-25-13-21(29)4-6-23(19)25)26-7-3-18-11-17(1-5-24(18)26)2-8-27(34)32-35/h1-2,4-6,8,11-15,26,30-31,35H,3,7,9-10,16H2,(H,32,34)/b8-2+
InChIKeyFTZBHZIZEKOVJC-KRXBUXKQSA-N
XLogP5.54
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58613589) is (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(F)ccc12)Cc1cc(Cl)c[nH]1)NO.
What is the InChIKey of (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is FTZBHZIZEKOVJC-KRXBUXKQSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c28-20-12-22(30-15-20)16-33(10-9-19-14-31-25-13-21(29)4-6-23(19)25)26-7-3-18-11-17(1-5-24(18)26)2-8-27(34)32-35/h1-2,4-6,8,11-15,26,30-31,35H,3,7,9-10,16H2,(H,32,34)/b8-2+.
What are the key properties of (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 492.98 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58613589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).