[(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

C23H23N3O6 — CID 163193256

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@@H](C)c1nc(C(=O)N/C=C\C(=O)OC)cc2c1[nH]c1c(O)cccc12
InChIInChI=1S/C23H23N3O6/c1-5-12(2)23(30)32-13(3)19-21-15(14-7-6-8-17(27)20(14)26-21)11-16(25-19)22(29)24-10-9-18(28)31-4/h5-11,13,26-27H,1-4H3,(H,24,29)/b10-9-,12-5-/t13-/m0/s1
InChIKeyNUNQCWUWFIHFIO-OSTHYQFJSA-N
MW437.45 g/mol
LogP3.41
Rot. Bonds6

About [(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

[(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 (PubChem CID 163193256) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163193256
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@@H](C)c1nc(C(=O)N/C=C\C(=O)OC)cc2c1[nH]c1c(O)cccc12
InChIInChI=1S/C23H23N3O6/c1-5-12(2)23(30)32-13(3)19-21-15(14-7-6-8-17(27)20(14)26-21)11-16(25-19)22(29)24-10-9-18(28)31-4/h5-11,13,26-27H,1-4H3,(H,24,29)/b10-9-,12-5-/t13-/m0/s1
InChIKeyNUNQCWUWFIHFIO-OSTHYQFJSA-N
XLogP3.41
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
methyl (E)-3-[[1-[(1R)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
CID 102314694
1-acetyl-8-hydroxy-9H-pyrido[3,4-b]indole-3-carboxamide
CID 50906511
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
methyl 3-[[4-(3-methylbutanoyl)benzoyl]amino]prop-2-enoate
CID 140620709
methyl (E)-3-(9H-carbazol-1-yl)prop-2-enoate
CID 162411869
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 69125067
4-methoxy-N-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline-2-carboxamide
CID 71567335
methyl 3-(6-acetyl-2-pyridinyl)prop-2-enoate
CID 169479066
N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
CID 143597076
1-(4-methoxyphenyl)-N-(propan-2-ylideneamino)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 57392198

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@@H](C)c1nc(C(=O)N/C=C\C(=O)OC)cc2c1[nH]c1c(O)cccc12.
What is the InChIKey of [(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?
The InChIKey is NUNQCWUWFIHFIO-OSTHYQFJSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-5-12(2)23(30)32-13(3)19-21-15(14-7-6-8-17(27)20(14)26-21)11-16(25-19)22(29)24-10-9-18(28)31-4/h5-11,13,26-27H,1-4H3,(H,24,29)/b10-9-,12-5-/t13-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 437.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163193256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).