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

C24H26N4O3 — CID 71827039

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide
SMILESCC(C)CCn1ccc2cc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)ccc21
InChIInChI=1S/C24H26N4O3/c1-15(2)9-11-28-12-10-16-13-17(7-8-21(16)28)25-22(29)14-20-24(31)26-19-6-4-3-5-18(19)23(30)27-20/h3-8,10,12-13,15,20H,9,11,14H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t20-/m0/s1
InChIKeyYSLBWPKBCOJVKU-FQEVSTJZSA-N
MW418.50 g/mol
LogP3.77
Rot. Bonds6

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

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide (PubChem CID 71827039) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide
PubChem CID71827039
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide
SMILESCC(C)CCn1ccc2cc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)ccc21
InChIInChI=1S/C24H26N4O3/c1-15(2)9-11-28-12-10-16-13-17(7-8-21(16)28)25-22(29)14-20-24(31)26-19-6-4-3-5-18(19)23(30)27-20/h3-8,10,12-13,15,20H,9,11,14H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t20-/m0/s1
InChIKeyYSLBWPKBCOJVKU-FQEVSTJZSA-N
XLogP3.77
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.77
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-(3-methylbutyl)indol-5-yl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide (CID 71827039) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide is CC(C)CCn1ccc2cc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)ccc21.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide?
The InChIKey is YSLBWPKBCOJVKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15(2)9-11-28-12-10-16-13-17(7-8-21(16)28)25-22(29)14-20-24(31)26-19-6-4-3-5-18(19)23(30)27-20/h3-8,10,12-13,15,20H,9,11,14H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t20-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(3-methylbutyl)indol-5-yl]acetamide has a molecular weight of 418.50 g/mol, XLogP of 3.77, 6 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-(3-methylbutyl)indol-5-yl]acetamide is sourced from PubChem (CID 71827039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).