methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate

C22H19N3O3 — CID 78593166

IUPACmethyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C22H19N3O3/c1-28-22(27)19(11-14-7-3-2-4-8-14)25-21(26)18-12-16-15-9-5-6-10-17(15)24-20(16)13-23-18/h2-10,12-13,19,24H,11H2,1H3,(H,25,26)
InChIKeyXYKQZRKCMHGCBT-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.23
Rot. Bonds5

About methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate

methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (PubChem CID 78593166) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
PubChem CID78593166
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Namemethyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C22H19N3O3/c1-28-22(27)19(11-14-7-3-2-4-8-14)25-21(26)18-12-16-15-9-5-6-10-17(15)24-20(16)13-23-18/h2-10,12-13,19,24H,11H2,1H3,(H,25,26)
InChIKeyXYKQZRKCMHGCBT-UHFFFAOYSA-N
XLogP3.23
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 141093613
N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4838770
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964733
(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 8015997
3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
CID 4839071
methyl 3-phenyl-2-(1,3-thiazole-4-carbonylamino)propanoate
CID 63050089
N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839218
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 67285320
N-(3-aminopropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 3009464
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate
CID 71546314

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The IUPAC name of methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (CID 78593166) is methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The canonical SMILES for methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The InChIKey is XYKQZRKCMHGCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-28-22(27)19(11-14-7-3-2-4-8-14)25-21(26)18-12-16-15-9-5-6-10-17(15)24-20(16)13-23-18/h2-10,12-13,19,24H,11H2,1H3,(H,25,26).
What are the key properties of methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate has a molecular weight of 373.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is sourced from PubChem (CID 78593166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).