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

C26H20N4O4 — CID 14208232

IUPAC2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H20N4O4/c31-22(32)15-30-21-13-7-5-11-18(21)23(16-8-2-1-3-9-16)28-24(26(30)34)29-25(33)20-14-17-10-4-6-12-19(17)27-20/h1-14,24,27H,15H2,(H,29,33)(H,31,32)
InChIKeyCTAHPXXZSACISG-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.19
Rot. Bonds5

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

2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 14208232) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID14208232
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H20N4O4/c31-22(32)15-30-21-13-7-5-11-18(21)23(16-8-2-1-3-9-16)28-24(26(30)34)29-25(33)20-14-17-10-4-6-12-19(17)27-20/h1-14,24,27H,15H2,(H,29,33)(H,31,32)
InChIKeyCTAHPXXZSACISG-UHFFFAOYSA-N
XLogP3.19
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 14208232) is 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is O=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is CTAHPXXZSACISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-22(32)15-30-21-13-7-5-11-18(21)23(16-8-2-1-3-9-16)28-24(26(30)34)29-25(33)20-14-17-10-4-6-12-19(17)27-20/h1-14,24,27H,15H2,(H,29,33)(H,31,32).
What are the key properties of 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 452.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 14208232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).