5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide

C26H21N5O3S — CID 136629464

IUPAC5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(C=Nc5ccn[nH]5)c4c3)cc2)s1
InChIInChI=1S/C26H21N5O3S/c1-15(32)22-8-9-23(35-22)26(34)29-18-5-2-16(3-6-18)12-17-4-7-21-19(13-17)20(25(33)30-21)14-27-24-10-11-28-31-24/h2-11,13-14,30,33H,12H2,1H3,(H,28,31)(H,29,34)
InChIKeyFBBRAIGFBVLYRO-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.45
Rot. Bonds7

About 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide

5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 136629464) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide
PubChem CID136629464
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(C=Nc5ccn[nH]5)c4c3)cc2)s1
InChIInChI=1S/C26H21N5O3S/c1-15(32)22-8-9-23(35-22)26(34)29-18-5-2-16(3-6-18)12-17-4-7-21-19(13-17)20(25(33)30-21)14-27-24-10-11-28-31-24/h2-11,13-14,30,33H,12H2,1H3,(H,28,31)(H,29,34)
InChIKeyFBBRAIGFBVLYRO-UHFFFAOYSA-N
XLogP5.45
TPSA123.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide (CID 136629464) is 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(C=Nc5ccn[nH]5)c4c3)cc2)s1.
What is the InChIKey of 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is FBBRAIGFBVLYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-15(32)22-8-9-23(35-22)26(34)29-18-5-2-16(3-6-18)12-17-4-7-21-19(13-17)20(25(33)30-21)14-27-24-10-11-28-31-24/h2-11,13-14,30,33H,12H2,1H3,(H,28,31)(H,29,34).
What are the key properties of 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide?
5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 136629464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).