N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C24H26N4O5 — CID 76838584

IUPACN-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1cc2c(cc1[N+](=O)[O-])C(N(CCO)CCc1c[nH]c3ccccc13)CC2)NO
InChIInChI=1S/C24H26N4O5/c29-12-11-27(10-9-18-15-25-21-4-2-1-3-19(18)21)22-7-5-16-13-17(6-8-24(30)26-31)23(28(32)33)14-20(16)22/h1-4,6,8,13-15,22,25,29,31H,5,7,9-12H2,(H,26,30)
InChIKeySQCKOVMTDYIRMH-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.12
Rot. Bonds9

About N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 76838584) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID76838584
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC NameN-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(C=Cc1cc2c(cc1[N+](=O)[O-])C(N(CCO)CCc1c[nH]c3ccccc13)CC2)NO
InChIInChI=1S/C24H26N4O5/c29-12-11-27(10-9-18-15-25-21-4-2-1-3-19(18)21)22-7-5-16-13-17(6-8-24(30)26-31)23(28(32)33)14-20(16)22/h1-4,6,8,13-15,22,25,29,31H,5,7,9-12H2,(H,26,30)
InChIKeySQCKOVMTDYIRMH-UHFFFAOYSA-N
XLogP3.12
TPSA131.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 76838584) is N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(C=Cc1cc2c(cc1[N+](=O)[O-])C(N(CCO)CCc1c[nH]c3ccccc13)CC2)NO.
What is the InChIKey of N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is SQCKOVMTDYIRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c29-12-11-27(10-9-18-15-25-21-4-2-1-3-19(18)21)22-7-5-16-13-17(6-8-24(30)26-31)23(28(32)33)14-20(16)22/h1-4,6,8,13-15,22,25,29,31H,5,7,9-12H2,(H,26,30).
What are the key properties of N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[1-[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]-6-nitro-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 76838584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).