(E)-3-[1-[(3,4-dichloro-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

C27H25Cl2FN4O2 — CID 58613720

IUPAC(E)-3-[1-[(3,4-dichloro-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)Cc1[nH]cc(Cl)c1Cl)NO
InChIInChI=1S/C27H25Cl2FN4O2/c28-22-14-32-24(27(22)29)15-34(10-9-18-13-31-23-12-19(30)4-6-20(18)23)25-7-3-17-11-16(1-5-21(17)25)2-8-26(35)33-36/h1-2,4-6,8,11-14,25,31-32,36H,3,7,9-10,15H2,(H,33,35)/b8-2+
InChIKeyZBBBCJJVPQTLAB-KRXBUXKQSA-N
MW527.43 g/mol
LogP6.19
Rot. Bonds8

About (E)-3-[1-[(3,4-dichloro-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-[(3,4-dichloro-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 58613720) has the molecular formula C27H25Cl2FN4O2 and a molecular weight of 527.43 g/mol. Its IUPAC name is (E)-3-[1-[(3,4-dichloro-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-[(3,4-dichloro-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 CID58613720
Molecular FormulaC27H25Cl2FN4O2
Molecular Weight527.43 g/mol
Exact Mass526.13
IUPAC Name(E)-3-[1-[(3,4-dichloro-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)Cc1[nH]cc(Cl)c1Cl)NO
InChIInChI=1S/C27H25Cl2FN4O2/c28-22-14-32-24(27(22)29)15-34(10-9-18-13-31-23-12-19(30)4-6-20(18)23)25-7-3-17-11-16(1-5-21(17)25)2-8-26(35)33-36/h1-2,4-6,8,11-14,25,31-32,36H,3,7,9-10,15H2,(H,33,35)/b8-2+
InChIKeyZBBBCJJVPQTLAB-KRXBUXKQSA-N
XLogP6.19
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 56.19
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-[(3,4-dichloro-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-[(3,4-dichloro-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 58613720) is (E)-3-[1-[(3,4-dichloro-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-[(3,4-dichloro-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-[(3,4-dichloro-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)Cc1[nH]cc(Cl)c1Cl)NO.
What is the InChIKey of (E)-3-[1-[(3,4-dichloro-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 ZBBBCJJVPQTLAB-KRXBUXKQSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O2/c28-22-14-32-24(27(22)29)15-34(10-9-18-13-31-23-12-19(30)4-6-20(18)23)25-7-3-17-11-16(1-5-21(17)25)2-8-26(35)33-36/h1-2,4-6,8,11-14,25,31-32,36H,3,7,9-10,15H2,(H,33,35)/b8-2+.
What are the key properties of (E)-3-[1-[(3,4-dichloro-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-[(3,4-dichloro-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 527.43 g/mol, XLogP of 6.19, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,4-dichloro-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 58613720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).