3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide

C27H28N4O2 — CID 135467086

IUPAC3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,30,33H,4,17H2,1-3H3,(H,28,32)/b29-25+
InChIKeyFZRIDWWTFPNEKE-XLVZBRSZSA-N
MW440.55 g/mol
LogP4.85
Rot. Bonds7

About 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide

3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (PubChem CID 135467086) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
PubChem CID135467086
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,30,33H,4,17H2,1-3H3,(H,28,32)/b29-25+
InChIKeyFZRIDWWTFPNEKE-XLVZBRSZSA-N
XLogP4.85
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.85
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

Nintedanib
CID 135423438
Nintedanib carboxylic acid
CID 135461425
N-((1R)-3-(4-Hydroxyphenyl)-1-methylpropyl)-2-(2-phenyl-1H-indol-3-YL)acetamide
CID 16750040
MEK inhibitor
CID 135742497
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
N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 44439807
US10266491, Example 37
CID 130362292
3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135399982
4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid
CID 135988944
Nintedanib impurity E
CID 136242661

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The IUPAC name of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (CID 135467086) is 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The canonical SMILES for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is CCNC(=O)c1ccc2c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The InChIKey is FZRIDWWTFPNEKE-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,30,33H,4,17H2,1-3H3,(H,28,32)/b29-25+.
What are the key properties of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is sourced from PubChem (CID 135467086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).