methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate

C18H17N3O4 — CID 102314694

IUPACmethyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)O)n1
InChIInChI=1S/C18H17N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-10,20,22H,1-2H3,(H,19,24)/b8-7+/t10-/m1/s1
InChIKeyWZPSGPNOBZBZCX-QROSGCPLSA-N
MW339.35 g/mol
LogP2.19
Rot. Bonds4

About methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate

methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate (PubChem CID 102314694) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
PubChem CID102314694
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)O)n1
InChIInChI=1S/C18H17N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-10,20,22H,1-2H3,(H,19,24)/b8-7+/t10-/m1/s1
InChIKeyWZPSGPNOBZBZCX-QROSGCPLSA-N
XLogP2.19
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[[1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
CID 102314695
[(1S)-1-[8-hydroxy-3-[[(Z)-3-methoxy-3-oxoprop-1-enyl]carbamoyl]-9H-pyrido[3,4-b]indol-1-yl]ethyl] (Z)-2-methylbut-2-enoate
CID 163193256
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
methyl (E)-3-(9H-carbazol-1-yl)prop-2-enoate
CID 162411869
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
N-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217429
2-[[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 6217243
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid
CID 5409746
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate (CID 102314694) is methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate is COC(=O)/C=C/NC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)O)n1.
What is the InChIKey of methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate?
The InChIKey is WZPSGPNOBZBZCX-QROSGCPLSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-10,20,22H,1-2H3,(H,19,24)/b8-7+/t10-/m1/s1.
What are the key properties of methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate?
methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate is sourced from PubChem (CID 102314694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).