N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide

C31H34N4O2 — CID 135837779

IUPACN-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide
SMILESCCN(C)C(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3/b32-29+
InChIKeyJGQSLTZPBLZNBX-UUDCSCGESA-N
MW494.64 g/mol
LogP6.12
Rot. Bonds7

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

N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide (PubChem CID 135837779) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide
PubChem CID135837779
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC NameN-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide
SMILESCCN(C)C(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3/b32-29+
InChIKeyJGQSLTZPBLZNBX-UUDCSCGESA-N
XLogP6.12
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.12
H-Bond Donors ≤ 52
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
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135467086
Nintedanib esylate
CID 135476717
MEK inhibitor
CID 135742497
1,2,3,4-Tetrahydropyrido[3,4-b]indole 12
CID 6539927
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 20
CID 6539935
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 25
CID 6539940
6-Vinylindirubin
CID 135421128
(Z)-3-(3-(((4-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide
CID 135567102
N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 44439807

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide?
The IUPAC name of N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide (CID 135837779) is N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide?
The canonical SMILES for N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide is CCN(C)C(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide?
The InChIKey is JGQSLTZPBLZNBX-UUDCSCGESA-N. The full InChI is InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3/b32-29+.
What are the key properties of N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide?
N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 135837779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).