9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide

C24H24N6O2 — CID 25126590

IUPAC9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
SMILESCC(=O)N1CC(C(=O)N[C@H](CN)Cc2c[nH]c3ccccc23)=Cc2c[nH]c3nccc1c23
InChIInChI=1S/C24H24N6O2/c1-14(31)30-13-17(8-16-12-28-23-22(16)21(30)6-7-26-23)24(32)29-18(10-25)9-15-11-27-20-5-3-2-4-19(15)20/h2-8,11-12,18,27H,9-10,13,25H2,1H3,(H,26,28)(H,29,32)/t18-/m0/s1
InChIKeyAJNIVHWFBUKZFU-SFHVURJKSA-N
MW428.50 g/mol
LogP2.48
Rot. Bonds5

About 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide

9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide (PubChem CID 25126590) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide.

Molecular Properties

Compound Name9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
PubChem CID25126590
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
SMILESCC(=O)N1CC(C(=O)N[C@H](CN)Cc2c[nH]c3ccccc23)=Cc2c[nH]c3nccc1c23
InChIInChI=1S/C24H24N6O2/c1-14(31)30-13-17(8-16-12-28-23-22(16)21(30)6-7-26-23)24(32)29-18(10-25)9-15-11-27-20-5-3-2-4-19(15)20/h2-8,11-12,18,27H,9-10,13,25H2,1H3,(H,26,28)(H,29,32)/t18-/m0/s1
InChIKeyAJNIVHWFBUKZFU-SFHVURJKSA-N
XLogP2.48
TPSA119.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
CID 25124568
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
5-(4-acetamidophenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030667
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 162554164
N-(1-aminopentan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 65190802
N-[1-(1H-indol-3-yl)-3-[methyl(propan-2-yl)amino]propan-2-yl]acetamide
CID 21345269
(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70199036
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
N-[1-(1H-indol-3-yl)-5-methylhex-4-en-2-yl]-2-(4-propylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
CID 166670400

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
The IUPAC name of 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide (CID 25126590) is 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide.
What is the SMILES notation for 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
The canonical SMILES for 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide is CC(=O)N1CC(C(=O)N[C@H](CN)Cc2c[nH]c3ccccc23)=Cc2c[nH]c3nccc1c23.
What is the InChIKey of 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
The InChIKey is AJNIVHWFBUKZFU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-14(31)30-13-17(8-16-12-28-23-22(16)21(30)6-7-26-23)24(32)29-18(10-25)9-15-11-27-20-5-3-2-4-19(15)20/h2-8,11-12,18,27H,9-10,13,25H2,1H3,(H,26,28)(H,29,32)/t18-/m0/s1.
What are the key properties of 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide is sourced from PubChem (CID 25126590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).