methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate

C24H25N5O4 — CID 142579240

IUPACmethyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(O)c(C3=Nc4ccccc4/C3=N\OCCN3CCNCC3)c2c1
InChIInChI=1S/C24H25N5O4/c1-32-24(31)15-6-7-19-17(14-15)20(23(30)27-19)22-21(16-4-2-3-5-18(16)26-22)28-33-13-12-29-10-8-25-9-11-29/h2-7,14,25,27,30H,8-13H2,1H3/b28-21+
InChIKeyGYBQQWPAPDWBCI-SGWCAAJKSA-N
MW447.50 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate

methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate (PubChem CID 142579240) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate
PubChem CID142579240
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Namemethyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(O)c(C3=Nc4ccccc4/C3=N\OCCN3CCNCC3)c2c1
InChIInChI=1S/C24H25N5O4/c1-32-24(31)15-6-7-19-17(14-15)20(23(30)27-19)22-21(16-4-2-3-5-18(16)26-22)28-33-13-12-29-10-8-25-9-11-29/h2-7,14,25,27,30H,8-13H2,1H3/b28-21+
InChIKeyGYBQQWPAPDWBCI-SGWCAAJKSA-N
XLogP2.42
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nintedanib
CID 135423438
Methyl 4-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 44143523
2-Oxo-3-(4-sulfamoyl-phenylamino-methylene)-2,3-dihydro-1H-indole-5-carboxylic acid isobutyl ester
CID 135421141
Melk-IN-1
CID 137248544
Nintedanib Impurity N2
CID 137301774
methyl 2-hydroxy-3-[N-[4-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]-5-oxopyrrolidin-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136299435
ethyl 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 215970
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid methyl ester
CID 11247206
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
CID 19936446
ethyl 9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole-3-carboxylate
CID 57402501
(3Z)-2,3-Dihydro-N,N-dimethyl-2-oxo-3-[phenyl[[4-(1-piperidinylmethyl)phenyl]amino]methylene]-1H-indole-5-carboxamide
CID 135415873

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate (CID 142579240) is methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(O)c(C3=Nc4ccccc4/C3=N\OCCN3CCNCC3)c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate?
The InChIKey is GYBQQWPAPDWBCI-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-32-24(31)15-6-7-19-17(14-15)20(23(30)27-19)22-21(16-4-2-3-5-18(16)26-22)28-33-13-12-29-10-8-25-9-11-29/h2-7,14,25,27,30H,8-13H2,1H3/b28-21+.
What are the key properties of methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate?
methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 142579240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).