3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide

C23H24N4O3 — CID 127253275

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide
SMILESCn1cc(CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc21
InChIInChI=1S/C23H24N4O3/c1-27-14-15(16-6-3-5-9-20(16)27)12-13-24-21(28)11-10-19-23(30)25-18-8-4-2-7-17(18)22(29)26-19/h2-9,14,19H,10-13H2,1H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyQMEKNZYNPGKOHB-IBGZPJMESA-N
MW404.47 g/mol
LogP2.37
Rot. Bonds6

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide (PubChem CID 127253275) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide
PubChem CID127253275
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide
SMILESCn1cc(CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc21
InChIInChI=1S/C23H24N4O3/c1-27-14-15(16-6-3-5-9-20(16)27)12-13-24-21(28)11-10-19-23(30)25-18-8-4-2-7-17(18)22(29)26-19/h2-9,14,19H,10-13H2,1H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyQMEKNZYNPGKOHB-IBGZPJMESA-N
XLogP2.37
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide (CID 127253275) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide is Cn1cc(CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc21.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide?
The InChIKey is QMEKNZYNPGKOHB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O3/c1-27-14-15(16-6-3-5-9-20(16)27)12-13-24-21(28)11-10-19-23(30)25-18-8-4-2-7-17(18)22(29)26-19/h2-9,14,19H,10-13H2,1H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide has a molecular weight of 404.47 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide is sourced from PubChem (CID 127253275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).