methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate

C18H18N4O4 — CID 71546314

IUPACmethyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate
SMILESCOC(=O)CCCC(=O)NNC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C18H18N4O4/c1-26-17(24)8-4-7-16(23)21-22-18(25)14-9-12-11-5-2-3-6-13(11)20-15(12)10-19-14/h2-3,5-6,9-10,20H,4,7-8H2,1H3,(H,21,23)(H,22,25)
InChIKeySEHBOFXYJAEUDA-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.82
Rot. Bonds5

About methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate

methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate (PubChem CID 71546314) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate
PubChem CID71546314
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate
SMILESCOC(=O)CCCC(=O)NNC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C18H18N4O4/c1-26-17(24)8-4-7-16(23)21-22-18(25)14-9-12-11-5-2-3-6-13(11)20-15(12)10-19-14/h2-3,5-6,9-10,20H,4,7-8H2,1H3,(H,21,23)(H,22,25)
InChIKeySEHBOFXYJAEUDA-UHFFFAOYSA-N
XLogP1.82
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate
CID 71546135
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
CID 4713438
N-hydroxy-N-[(2R)-2-[(9H-pyrido[3,4-b]indole-3-carbonylamino)carbamoyl]heptyl]formamide
CID 87928335
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
N-(3-aminopropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 3009464
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
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
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839218
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 141093613

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate?
The IUPAC name of methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate (CID 71546314) is methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate.
What is the SMILES notation for methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate?
The canonical SMILES for methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate is COC(=O)CCCC(=O)NNC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate?
The InChIKey is SEHBOFXYJAEUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-26-17(24)8-4-7-16(23)21-22-18(25)14-9-12-11-5-2-3-6-13(11)20-15(12)10-19-14/h2-3,5-6,9-10,20H,4,7-8H2,1H3,(H,21,23)(H,22,25).
What are the key properties of methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate?
methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate has a molecular weight of 354.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-[2-(9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]pentanoate is sourced from PubChem (CID 71546314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).