2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide

C23H24N4O3 — CID 71825841

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide
SMILESCC(C)Cn1ccc2c(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)cccc21
InChIInChI=1S/C23H24N4O3/c1-14(2)13-27-11-10-15-17(8-5-9-20(15)27)24-21(28)12-19-23(30)25-18-7-4-3-6-16(18)22(29)26-19/h3-11,14,19H,12-13H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyLEQNNAQBYGYMMR-IBGZPJMESA-N
MW404.47 g/mol
LogP3.38
Rot. Bonds5

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide (PubChem CID 71825841) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide
PubChem CID71825841
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide
SMILESCC(C)Cn1ccc2c(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)cccc21
InChIInChI=1S/C23H24N4O3/c1-14(2)13-27-11-10-15-17(8-5-9-20(15)27)24-21(28)12-19-23(30)25-18-7-4-3-6-16(18)22(29)26-19/h3-11,14,19H,12-13H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyLEQNNAQBYGYMMR-IBGZPJMESA-N
XLogP3.38
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide (CID 71825841) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide is CC(C)Cn1ccc2c(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)cccc21.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide?
The InChIKey is LEQNNAQBYGYMMR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14(2)13-27-11-10-15-17(8-5-9-20(15)27)24-21(28)12-19-23(30)25-18-7-4-3-6-16(18)22(29)26-19/h3-11,14,19H,12-13H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]acetamide is sourced from PubChem (CID 71825841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).