2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone

C22H23N5O3 — CID 134350742

IUPAC2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone
SMILESCc1ccc2c(c1)C(O)(CC(=O)c1c[nH]c3ccccc13)C(O)N2CCCN=[N+]=[N-]
InChIInChI=1S/C22H23N5O3/c1-14-7-8-19-17(11-14)22(30,21(29)27(19)10-4-9-25-26-23)12-20(28)16-13-24-18-6-3-2-5-15(16)18/h2-3,5-8,11,13,21,24,29-30H,4,9-10,12H2,1H3
InChIKeyWWWYPUUXOPEPKA-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.78
Rot. Bonds7

About 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone

2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 134350742) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID134350742
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone
SMILESCc1ccc2c(c1)C(O)(CC(=O)c1c[nH]c3ccccc13)C(O)N2CCCN=[N+]=[N-]
InChIInChI=1S/C22H23N5O3/c1-14-7-8-19-17(11-14)22(30,21(29)27(19)10-4-9-25-26-23)12-20(28)16-13-24-18-6-3-2-5-15(16)18/h2-3,5-8,11,13,21,24,29-30H,4,9-10,12H2,1H3
InChIKeyWWWYPUUXOPEPKA-UHFFFAOYSA-N
XLogP3.78
TPSA125.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)-2-(3-methylphenyl)ethanone
CID 588980
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
2-(3,4-dimethylpiperazin-1-yl)-1-(1H-indol-3-yl)ethanone
CID 63608717
1-[2-(1H-indol-3-yl)-5-methylphenyl]propan-1-one
CID 174735323
4-[2-(1H-indol-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64695940
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-cyclopropyl-1-(5-methyl-1H-indol-3-yl)ethanone
CID 63553709
1-(6-methyl-1H-indol-3-yl)-2-phenylsulfanylethanone
CID 913288
1-(1H-indol-3-yl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55432355
N-(2-azidoethyl)-3-(1H-indol-3-yl)propanamide
CID 61342489
[2-(1H-indol-3-yl)-2-oxoethyl]phosphonic acid
CID 102129257

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone (CID 134350742) is 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone is Cc1ccc2c(c1)C(O)(CC(=O)c1c[nH]c3ccccc13)C(O)N2CCCN=[N+]=[N-].
What is the InChIKey of 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is WWWYPUUXOPEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-14-7-8-19-17(11-14)22(30,21(29)27(19)10-4-9-25-26-23)12-20(28)16-13-24-18-6-3-2-5-15(16)18/h2-3,5-8,11,13,21,24,29-30H,4,9-10,12H2,1H3.
What are the key properties of 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone?
2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 405.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-azidopropyl)-2,3-dihydroxy-5-methyl-2H-indol-3-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 134350742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).