N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C27H28N4O2 — CID 76837918

IUPACN-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1cc2ccccc2[nH]1)Cc1ccc[nH]1)NO
InChIInChI=1S/C27H28N4O2/c32-27(30-33)12-8-19-7-10-24-20(16-19)9-11-26(24)31(18-23-5-3-14-28-23)15-13-22-17-21-4-1-2-6-25(21)29-22/h1-8,10,12,14,16-17,26,28-29,33H,9,11,13,15,18H2,(H,30,32)
InChIKeyGQODGHBENPXYGP-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.75
Rot. Bonds8

About N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 76837918) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID76837918
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1cc2ccccc2[nH]1)Cc1ccc[nH]1)NO
InChIInChI=1S/C27H28N4O2/c32-27(30-33)12-8-19-7-10-24-20(16-19)9-11-26(24)31(18-23-5-3-14-28-23)15-13-22-17-21-4-1-2-6-25(21)29-22/h1-8,10,12,14,16-17,26,28-29,33H,9,11,13,15,18H2,(H,30,32)
InChIKeyGQODGHBENPXYGP-UHFFFAOYSA-N
XLogP4.75
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.75
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 N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 76837918) is N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)CCC2N(CCc1cc2ccccc2[nH]1)Cc1ccc[nH]1)NO.
What is the InChIKey of N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is GQODGHBENPXYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c32-27(30-33)12-8-19-7-10-24-20(16-19)9-11-26(24)31(18-23-5-3-14-28-23)15-13-22-17-21-4-1-2-6-25(21)29-22/h1-8,10,12,14,16-17,26,28-29,33H,9,11,13,15,18H2,(H,30,32).
What are the key properties of N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 440.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 76837918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).