3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide

C26H26N4O2 — CID 135742497

IUPAC3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(/C(=N/c3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C26H26N4O2/c1-27-25(31)19-12-13-21-22(15-19)29-26(32)23(21)24(18-9-5-4-6-10-18)28-20-11-7-8-17(14-20)16-30(2)3/h4-15,29,32H,16H2,1-3H3,(H,27,31)/b28-24+
InChIKeyUPICVLXBXZXYIE-ZZIIXHQDSA-N
MW426.52 g/mol
LogP4.46
Rot. Bonds6

About 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide

3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide (PubChem CID 135742497) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide
PubChem CID135742497
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(/C(=N/c3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C26H26N4O2/c1-27-25(31)19-12-13-21-22(15-19)29-26(32)23(21)24(18-9-5-4-6-10-18)28-20-11-7-8-17(14-20)16-30(2)3/h4-15,29,32H,16H2,1-3H3,(H,27,31)/b28-24+
InChIKeyUPICVLXBXZXYIE-ZZIIXHQDSA-N
XLogP4.46
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-
CID 10177
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Nintedanib carboxylic acid
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N-((1R)-3-(4-Hydroxyphenyl)-1-methylpropyl)-2-(2-phenyl-1H-indol-3-YL)acetamide
CID 16750040
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135467086
6-Vinylindirubin
CID 135421128
(Z)-3-(3-(((4-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide
CID 135567102
(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide
CID 135837779
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 44439807
US10266491, Example 37
CID 130362292

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide?
The IUPAC name of 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide (CID 135742497) is 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide?
The canonical SMILES for 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide is CNC(=O)c1ccc2c(/C(=N/c3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide?
The InChIKey is UPICVLXBXZXYIE-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-27-25(31)19-12-13-21-22(15-19)29-26(32)23(21)24(18-9-5-4-6-10-18)28-20-11-7-8-17(14-20)16-30(2)3/h4-15,29,32H,16H2,1-3H3,(H,27,31)/b28-24+.
What are the key properties of 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide?
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide is sourced from PubChem (CID 135742497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).