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

C27H26F2N4O2 — CID 58613500

IUPAC(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(F)ccc12)Cc1ccc(F)[nH]1)NO
InChIInChI=1S/C27H26F2N4O2/c28-20-4-7-22-19(15-30-24(22)14-20)11-12-33(16-21-5-9-26(29)31-21)25-8-3-18-13-17(1-6-23(18)25)2-10-27(34)32-35/h1-2,4-7,9-10,13-15,25,30-31,35H,3,8,11-12,16H2,(H,32,34)/b10-2+
InChIKeyAJQCVZPAWBVSER-WTDSWWLTSA-N
MW476.53 g/mol
LogP5.03
Rot. Bonds8

About (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-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-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58613500) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-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-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58613500
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC Name(E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(F)ccc12)Cc1ccc(F)[nH]1)NO
InChIInChI=1S/C27H26F2N4O2/c28-20-4-7-22-19(15-30-24(22)14-20)11-12-33(16-21-5-9-26(29)31-21)25-8-3-18-13-17(1-6-23(18)25)2-10-27(34)32-35/h1-2,4-7,9-10,13-15,25,30-31,35H,3,8,11-12,16H2,(H,32,34)/b10-2+
InChIKeyAJQCVZPAWBVSER-WTDSWWLTSA-N
XLogP5.03
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.03
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-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-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-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58613500) is (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-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-fluoro-1H-pyrrol-2-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-fluoro-1H-pyrrol-2-yl)methyl]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)Cc1ccc(F)[nH]1)NO.
What is the InChIKey of (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is AJQCVZPAWBVSER-WTDSWWLTSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c28-20-4-7-22-19(15-30-24(22)14-20)11-12-33(16-21-5-9-26(29)31-21)25-8-3-18-13-17(1-6-23(18)25)2-10-27(34)32-35/h1-2,4-7,9-10,13-15,25,30-31,35H,3,8,11-12,16H2,(H,32,34)/b10-2+.
What are the key properties of (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-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-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 476.53 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(6-fluoro-1H-indol-3-yl)ethyl-[(5-fluoro-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58613500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).