N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

C27H20FN3O5 — CID 137179337

IUPACN-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESCc1ccc2c(c1)c(/N=N/C(=O)COc1ccc3ccc(=O)oc3c1)c(O)n2Cc1ccccc1F
InChIInChI=1S/C27H20FN3O5/c1-16-6-10-22-20(12-16)26(27(34)31(22)14-18-4-2-3-5-21(18)28)30-29-24(32)15-35-19-9-7-17-8-11-25(33)36-23(17)13-19/h2-13,34H,14-15H2,1H3/b30-29+
InChIKeyUBCPBGYNTSUJCJ-QVIHXGFCSA-N
MW485.47 g/mol
LogP5.64
Rot. Bonds6

About N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 137179337) has the molecular formula C27H20FN3O5 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID137179337
Molecular FormulaC27H20FN3O5
Molecular Weight485.47 g/mol
Exact Mass485.14
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESCc1ccc2c(c1)c(/N=N/C(=O)COc1ccc3ccc(=O)oc3c1)c(O)n2Cc1ccccc1F
InChIInChI=1S/C27H20FN3O5/c1-16-6-10-22-20(12-16)26(27(34)31(22)14-18-4-2-3-5-21(18)28)30-29-24(32)15-35-19-9-7-17-8-11-25(33)36-23(17)13-19/h2-13,34H,14-15H2,1H3/b30-29+
InChIKeyUBCPBGYNTSUJCJ-QVIHXGFCSA-N
XLogP5.64
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (CID 137179337) is N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is Cc1ccc2c(c1)c(/N=N/C(=O)COc1ccc3ccc(=O)oc3c1)c(O)n2Cc1ccccc1F.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is UBCPBGYNTSUJCJ-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H20FN3O5/c1-16-6-10-22-20(12-16)26(27(34)31(22)14-18-4-2-3-5-21(18)28)30-29-24(32)15-35-19-9-7-17-8-11-25(33)36-23(17)13-19/h2-13,34H,14-15H2,1H3/b30-29+.
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 485.47 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-methylindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 137179337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).