ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate

C18H17ClN4O3 — CID 127025470

IUPACethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CNNC(=O)c1ccncc1
InChIInChI=1S/C18H17ClN4O3/c1-2-26-18(25)16-14(13-9-12(19)3-4-15(13)22-16)10-21-23-17(24)11-5-7-20-8-6-11/h3-9,21-22H,2,10H2,1H3,(H,23,24)
InChIKeyUMAVCCMLQKFKGH-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.83
Rot. Bonds6

About ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate (PubChem CID 127025470) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate
PubChem CID127025470
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Nameethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CNNC(=O)c1ccncc1
InChIInChI=1S/C18H17ClN4O3/c1-2-26-18(25)16-14(13-9-12(19)3-4-15(13)22-16)10-21-23-17(24)11-5-7-20-8-6-11/h3-9,21-22H,2,10H2,1H3,(H,23,24)
InChIKeyUMAVCCMLQKFKGH-UHFFFAOYSA-N
XLogP2.83
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate (CID 127025470) is ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CNNC(=O)c1ccncc1.
What is the InChIKey of ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate?
The InChIKey is UMAVCCMLQKFKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-2-26-18(25)16-14(13-9-12(19)3-4-15(13)22-16)10-21-23-17(24)11-5-7-20-8-6-11/h3-9,21-22H,2,10H2,1H3,(H,23,24).
What are the key properties of ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 127025470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).