ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate

C18H19ClN4O4 — CID 155519576

IUPACethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CN1CCCC1=O
InChIInChI=1S/C18H19ClN4O4/c1-2-27-18(26)17-13(12-6-5-11(19)8-14(12)21-17)9-20-22-15(24)10-23-7-3-4-16(23)25/h5-6,8-9,21H,2-4,7,10H2,1H3,(H,22,24)/b20-9+
InChIKeyAPEWVPOYMVTRLV-AWQFTUOYSA-N
MW390.83 g/mol
LogP2.07
Rot. Bonds6

About ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate (PubChem CID 155519576) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate
PubChem CID155519576
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Nameethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CN1CCCC1=O
InChIInChI=1S/C18H19ClN4O4/c1-2-27-18(26)17-13(12-6-5-11(19)8-14(12)21-17)9-20-22-15(24)10-23-7-3-4-16(23)25/h5-6,8-9,21H,2-4,7,10H2,1H3,(H,22,24)/b20-9+
InChIKeyAPEWVPOYMVTRLV-AWQFTUOYSA-N
XLogP2.07
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate (CID 155519576) is ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CN1CCCC1=O.
What is the InChIKey of ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate?
The InChIKey is APEWVPOYMVTRLV-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-2-27-18(26)17-13(12-6-5-11(19)8-14(12)21-17)9-20-22-15(24)10-23-7-3-4-16(23)25/h5-6,8-9,21H,2-4,7,10H2,1H3,(H,22,24)/b20-9+.
What are the key properties of ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate has a molecular weight of 390.83 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155519576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).