[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate

C17H14N6O3 — CID 51645419

IUPAC[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H14N6O3/c1-9(16(24)23-15-13-14(20-7-19-13)21-8-22-15)26-17(25)11-6-18-12-5-3-2-4-10(11)12/h2-9,18H,1H3,(H2,19,20,21,22,23,24)/t9-/m1/s1
InChIKeyKXJSVKKRKIMKJH-SECBINFHSA-N
MW350.34 g/mol
LogP2.02
Rot. Bonds4

About [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate

[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate (PubChem CID 51645419) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
PubChem CID51645419
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H14N6O3/c1-9(16(24)23-15-13-14(20-7-19-13)21-8-22-15)26-17(25)11-6-18-12-5-3-2-4-10(11)12/h2-9,18H,1H3,(H2,19,20,21,22,23,24)/t9-/m1/s1
InChIKeyKXJSVKKRKIMKJH-SECBINFHSA-N
XLogP2.02
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
CID 154759303
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7492966
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1H-indole-3-carboxylate
CID 8607519
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493007
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7493005
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 46629744
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493013

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate (CID 51645419) is [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate is C[C@@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is KXJSVKKRKIMKJH-SECBINFHSA-N. The full InChI is InChI=1S/C17H14N6O3/c1-9(16(24)23-15-13-14(20-7-19-13)21-8-22-15)26-17(25)11-6-18-12-5-3-2-4-10(11)12/h2-9,18H,1H3,(H2,19,20,21,22,23,24)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate?
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 350.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 51645419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).