2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

C26H19FN4O4 — CID 14208228

IUPAC2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H19FN4O4/c27-18-10-4-2-8-16(18)23-17-9-3-6-12-21(17)31(14-22(32)33)26(35)24(29-23)30-25(34)20-13-15-7-1-5-11-19(15)28-20/h1-13,24,28H,14H2,(H,30,34)(H,32,33)
InChIKeyVZSPHGCBTKXLMY-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.33
Rot. Bonds5

About 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 14208228) has the molecular formula C26H19FN4O4 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID14208228
Molecular FormulaC26H19FN4O4
Molecular Weight470.46 g/mol
Exact Mass470.14
IUPAC Name2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H19FN4O4/c27-18-10-4-2-8-16(18)23-17-9-3-6-12-21(17)31(14-22(32)33)26(35)24(29-23)30-25(34)20-13-15-7-1-5-11-19(15)28-20/h1-13,24,28H,14H2,(H,30,34)(H,32,33)
InChIKeyVZSPHGCBTKXLMY-UHFFFAOYSA-N
XLogP3.33
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 14208228) is 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is O=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is VZSPHGCBTKXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4/c27-18-10-4-2-8-16(18)23-17-9-3-6-12-21(17)31(14-22(32)33)26(35)24(29-23)30-25(34)20-13-15-7-1-5-11-19(15)28-20/h1-13,24,28H,14H2,(H,30,34)(H,32,33).
What are the key properties of 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 470.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 14208228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).