ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate

C18H22ClN3O3 — CID 155551132

IUPACethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CCC(C)C
InChIInChI=1S/C18H22ClN3O3/c1-4-25-18(24)17-14(10-20-22-16(23)8-5-11(2)3)13-7-6-12(19)9-15(13)21-17/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23)/b20-10+
InChIKeyKDRHULRYNWCJIH-KEBDBYFISA-N
MW363.85 g/mol
LogP3.88
Rot. Bonds7

About ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate (PubChem CID 155551132) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
PubChem CID155551132
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nameethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CCC(C)C
InChIInChI=1S/C18H22ClN3O3/c1-4-25-18(24)17-14(10-20-22-16(23)8-5-11(2)3)13-7-6-12(19)9-15(13)21-17/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23)/b20-10+
InChIKeyKDRHULRYNWCJIH-KEBDBYFISA-N
XLogP3.88
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155528084
ethyl 6-chloro-3-[(E)-[[2-(2-oxopyrrolidin-1-yl)acetyl]hydrazinylidene]methyl]-1H-indole-2-carboxylate
CID 155519576
ethyl 5-chloro-3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 137174932
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
CID 158792265
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 136874831
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate (CID 155551132) is ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)CCC(C)C.
What is the InChIKey of ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
The InChIKey is KDRHULRYNWCJIH-KEBDBYFISA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-4-25-18(24)17-14(10-20-22-16(23)8-5-11(2)3)13-7-6-12(19)9-15(13)21-17/h6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23)/b20-10+.
What are the key properties of ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155551132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).